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Showing metabocard for N-Nitroso-pyrrolidine (HMDB0031642)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:35 UTC
Update Date2023-02-21 17:21:05 UTC
HMDB IDHMDB0031642
Secondary Accession Numbers
  • HMDB31642
Metabolite Identification
Common NameN-Nitroso-pyrrolidine
DescriptionN-Nitroso-pyrrolidine belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. N-Nitroso-pyrrolidine has been detected, but not quantified, in several different foods, such as green bell peppers, orange bell peppers, pepper (c. annuum), red bell peppers, and yellow bell peppers. This could make N-nitroso-pyrrolidine a potential biomarker for the consumption of these foods.
Structure
Data?1677000065
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031642 (N-Nitroso-pyrrolidine)


  Mrv1652305271900232D          

  7  7  0  0  0  0            999 V2000
    0.7071   -4.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -5.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -5.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -5.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -5.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -3.7179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -3.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031642 (N-Nitroso-pyrrolidine)

HMDB0031642
     RDKit          3D
N-Nitroso-pyrrolidine
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.7496   -1.6524    0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.8149    0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437   -0.4149    0.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    0.7533    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    1.2532   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.0018   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   -1.1363   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128    0.3835    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    1.4908    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    1.7838    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    1.9731   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.0498   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   -0.1773   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -1.6815    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -1.8084   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0031642 (N-Nitroso-pyrrolidine)


  Mrv1652305271900232D          

  7  7  0  0  0  0            999 V2000
    0.7071   -4.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -5.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -5.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -5.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -5.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -3.7179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -3.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031642

> <DATABASE_NAME>
hmdb

> <SMILES>
O=NN1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2

> <INCHI_KEY>
WNYADZVDBIBLJJ-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O

> <MOLECULAR_WEIGHT>
100.1191

> <EXACT_MASS>
100.063662888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.022490879798205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-nitrosopyrrolidine

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.44441128899999993

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.302222199297011

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
27.591500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-nitrosopyrrolidine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031642 (N-Nitroso-pyrrolidine)

HMDB0031642
     RDKit          3D
N-Nitroso-pyrrolidine
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.7496   -1.6524    0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.8149    0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437   -0.4149    0.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    0.7533    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    1.2532   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.0018   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   -1.1363   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128    0.3835    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    1.4908    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    1.7838    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    1.9731   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.0498   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   -0.1773   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -1.6815    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -1.8084   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0031642 (N-Nitroso-pyrrolidine)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  N   UNK     0       1.320  -8.480   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.074  -9.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.550 -10.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.090 -10.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.566  -9.385   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.320  -6.940   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       2.654  -6.170   0.000  0.00  0.00           O+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    1    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0031642 (N-Nitroso-pyrrolidine)

COMPND    HMDB0031642
HETATM    1  O1  UNL     1       2.750  -1.652   0.859  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.267  -0.815   0.067  1.00  0.00           N  
HETATM    3  N2  UNL     1       0.944  -0.415   0.209  1.00  0.00           N  
HETATM    4  C1  UNL     1       0.399   0.753   0.852  1.00  0.00           C  
HETATM    5  C2  UNL     1      -0.580   1.253  -0.172  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.091  -0.002  -0.813  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.205  -1.136  -0.292  1.00  0.00           C  
HETATM    8  H1  UNL     1      -0.213   0.383   1.721  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.155   1.491   1.152  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.395   1.784   0.369  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.142   1.973  -0.891  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.053   0.050  -1.919  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.149  -0.177  -0.531  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.720  -1.681   0.523  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.034  -1.808  -1.134  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4    7
CONECT    4    5    8    9
CONECT    5    6   10   11
CONECT    6    7   12   13
CONECT    7   14   15
END
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SMILES for HMDB0031642 (N-Nitroso-pyrrolidine)

O=NN1CCCC1
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INCHI for HMDB0031642 (N-Nitroso-pyrrolidine)

InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-NitrosopyrrolidineMeSH
N NitrosopyrrolidineMeSH
1-NitrosopyrrolidineChEMBL, HMDB
1-nitroso-PyrrolidineChEMBL, HMDB
N-nitroso-1-PyrrolidinamineHMDB
nitroso-PyrrolidineHMDB
NitrosopyrrolidineHMDB
tetrahydro-N-nitroso-PyrroleHMDB
Chemical FormulaC4H8N2O
Average Molecular Weight100.1191
Monoisotopic Molecular Weight100.063662888
IUPAC Name1-nitrosopyrrolidine
Traditional NameN-nitrosopyrrolidine
CAS Registry Number930-55-2
SMILES
O=NN1CCCC1
InChI Identifier
InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
InChI KeyWNYADZVDBIBLJJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassNot Available
Direct ParentPyrrolidines
Alternative Parents
Substituents
  • Pyrrolidine
  • Organic n-nitroso compound
  • Organic nitroso compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Industrial process
Role
Environmental role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 24C (exp)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility52.9 g/LALOGPS
logP-0.07ALOGPS
logP0.44ChemAxon
logS-0.28ALOGPS
pKa (Strongest Basic)3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.59 m³·mol⁻¹ChemAxon
Polarizability10.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+119.34431661259
DarkChem[M-H]-112.98931661259
DeepCCS[M+H]+125.48830932474
DeepCCS[M-H]-123.3430932474
DeepCCS[M-2H]-158.81930932474
DeepCCS[M+Na]+133.47530932474
AllCCS[M+H]+121.132859911
AllCCS[M+H-H2O]+116.132859911
AllCCS[M+NH4]+125.732859911
AllCCS[M+Na]+127.032859911
AllCCS[M-H]-120.732859911
AllCCS[M+Na-2H]-123.832859911
AllCCS[M+HCOO]-127.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.05 minutes32390414
Predicted by Siyang on May 30, 202212.3429 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.54 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid45.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1340.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid466.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid182.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid320.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid194.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid412.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid520.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)134.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid951.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid317.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1095.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid338.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid302.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate591.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA482.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water151.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Nitroso-pyrrolidineO=NN1CCCC11678.8Standard polar33892256
N-Nitroso-pyrrolidineO=NN1CCCC1916.3Standard non polar33892256
N-Nitroso-pyrrolidineO=NN1CCCC11079.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Nitroso-pyrrolidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0g2c-9000000000-25d8797fa4ff751a2d702017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Nitroso-pyrrolidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0f6x-9300000000-c9950fc76ef0705da5732014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Nitroso-pyrrolidine LC-ESI-QFT , positive-QTOFsplash10-0udi-1900000000-85f43e28b348aeb934042017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Nitroso-pyrrolidine LC-ESI-QFT , positive-QTOFsplash10-0udi-1900000000-85f43e28b348aeb934042017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Nitroso-pyrrolidine LC-ESI-QFT , positive-QTOFsplash10-0udi-1900000000-85f43e28b348aeb934042017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Nitroso-pyrrolidine LC-ESI-QFT , positive-QTOFsplash10-0udi-3900000000-79fa9d8de9566bec999e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Nitroso-pyrrolidine LC-ESI-QFT , positive-QTOFsplash10-0zfr-7900000000-0a674ea8d4b2d3f65b022017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Nitroso-pyrrolidine LC-ESI-QFT , positive-QTOFsplash10-0pb9-9500000000-98bb6cb1fe4c3f9a5bc72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Nitroso-pyrrolidine 30V, Positive-QTOFsplash10-0udi-1900000000-84056e4af9b3004d11622021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Nitroso-pyrrolidine 75V, Positive-QTOFsplash10-0zfr-7900000000-fda6e8cba67fb10218782021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Nitroso-pyrrolidine 90V, Positive-QTOFsplash10-0pb9-9500000000-84c6d034657142a09d212021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Nitroso-pyrrolidine 60V, Positive-QTOFsplash10-0udi-3900000000-e01767039cac569f296c2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-pyrrolidine 10V, Positive-QTOFsplash10-0udi-2900000000-954c68340e2ec5c967732016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-pyrrolidine 20V, Positive-QTOFsplash10-0uk9-9400000000-b485c8519f27b43bd31e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-pyrrolidine 40V, Positive-QTOFsplash10-006x-9000000000-c7530b5d976c4a4487532016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-pyrrolidine 10V, Negative-QTOFsplash10-0002-9000000000-4f72e350127fc271c2032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-pyrrolidine 20V, Negative-QTOFsplash10-001j-9000000000-370f605a1fa54cb29bff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-pyrrolidine 40V, Negative-QTOFsplash10-0aor-9000000000-e5d77a59e81129df0a5c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-pyrrolidine 10V, Negative-QTOFsplash10-0002-9000000000-0b57691aff180313e37a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-pyrrolidine 20V, Negative-QTOFsplash10-0002-9000000000-67edf338cfba7b6ef1e32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-pyrrolidine 40V, Negative-QTOFsplash10-00kb-9000000000-4c1cf43c5f1ce342a8ec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-pyrrolidine 10V, Positive-QTOFsplash10-0udi-3900000000-9fcafc467833636e9b202021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-pyrrolidine 20V, Positive-QTOFsplash10-0uk9-9600000000-6331dff30f7d5884aa622021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-pyrrolidine 40V, Positive-QTOFsplash10-0abc-9000000000-080a502c75e9129836992021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008291
KNApSAcK IDNot Available
Chemspider ID13002
KEGG Compound IDC19285
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13591
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1155851
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Tatematsu K, Koide A, Morimura K, Fukushima S, Mori Y: The enhancing effect of ethanol on the mutagenic activation of N-nitrosomethylbenzylamine by cytochrome P450 2A in the rat oesophagus. Mutagenesis. 2013 Mar;28(2):161-9. doi: 10.1093/mutage/ges066. Epub 2013 Jan 15. [PubMed:23325793 ]
  2. Li L, Wang P, Xu X, Zhou G: Influence of various cooking methods on the concentrations of volatile N-nitrosamines and biogenic amines in dry-cured sausages. J Food Sci. 2012 May;77(5):C560-5. doi: 10.1111/j.1750-3841.2012.02667.x. [PubMed:23163937 ]
  3. Pozzi R, Bocchini P, Pinelli F, Galletti GC: Determination of nitrosamines in water by gas chromatography/chemical ionization/selective ion trapping mass spectrometry. J Chromatogr A. 2011 Apr 8;1218(14):1808-14. doi: 10.1016/j.chroma.2011.02.009. Epub 2011 Feb 13. [PubMed:21377686 ]
  4. Authors unspecified: N-Nitrosamines (15 listings): N-Nitrosopyrrolidine. Rep Carcinog. 2011;12:323-4. [PubMed:21860516 ]
  5. Wagner ED, Hsu KM, Lagunas A, Mitch WA, Plewa MJ: Comparative genotoxicity of nitrosamine drinking water disinfection byproducts in Salmonella and mammalian cells. Mutat Res. 2012 Jan 24;741(1-2):109-15. doi: 10.1016/j.mrgentox.2011.11.006. Epub 2011 Nov 18. [PubMed:22108029 ]
  6. Hecht SS, Upadhyaya P, Wang M: Evolution of research on the DNA adduct chemistry of N-nitrosopyrrolidine and related aldehydes. Chem Res Toxicol. 2011 Jun 20;24(6):781-90. doi: 10.1021/tx200064a. Epub 2011 Apr 21. [PubMed:21480629 ]
  7. Tezel U, Padhye LP, Huang CH, Pavlostathis SG: Biotransformation of nitrosamines and precursor secondary amines under methanogenic conditions. Environ Sci Technol. 2011 Oct 1;45(19):8290-7. doi: 10.1021/es2005557. Epub 2011 Sep 2. [PubMed:21863807 ]
  8. Ma F, Wan Y, Yuan G, Meng L, Dong Z, Hu J: Occurrence and source of nitrosamines and secondary amines in groundwater and its adjacent Jialu River basin, China. Environ Sci Technol. 2012 Mar 20;46(6):3236-43. doi: 10.1021/es204520b. Epub 2012 Mar 1. [PubMed:22352424 ]
  9. Engemann A, Focke C, Humpf HU: Intestinal formation of N-nitroso compounds in the pig cecum model. J Agric Food Chem. 2013 Jan 30;61(4):998-1005. doi: 10.1021/jf305040e. Epub 2013 Jan 22. [PubMed:23297847 ]
  10. McDonald JA, Harden NB, Nghiem LD, Khan SJ: Analysis of N-nitrosamines in water by isotope dilution gas chromatography-electron ionisation tandem mass spectrometry. Talanta. 2012 Sep 15;99:146-54. doi: 10.1016/j.talanta.2012.05.032. Epub 2012 May 25. [PubMed:22967534 ]
  11. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .