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MassBank Record: KO002310

5-Aminopentanoic acid; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002310
RECORD_TITLE: 5-Aminopentanoic acid; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A135

CH$NAME: 5-Aminopentanoate
CH$NAME: 5-Aminovaleric acid
CH$NAME: 5-Aminopentanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H11NO2
CH$EXACT_MASS: 117.07898
CH$SMILES: NCCCCC(O)=O
CH$IUPAC: InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
CH$LINK: CAS 660-88-8
CH$LINK: CHEBI 15887
CH$LINK: KEGG C00431
CH$LINK: NIKKAJI J38.132B
CH$LINK: PUBCHEM SID:3720
CH$LINK: INCHIKEY JJMDCOVWQOJGCB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70216212

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 118
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9000000000-6e57feab4cd3399e2e84
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  29.400 19802.0 1
  39.000 49505.0 3
  41.200 217822.0 11
  43.000 544555.0 28
  44.200 386139.0 20
  44.900 138614.0 7
  53.000 173267.5 9
  55.300 19668336.5 999
  56.200 9376247.0 476
  57.200 470297.5 24
  58.300 44554.5 2
  59.000 5589114.5 284
  70.100 34653.5 2
  72.000 1272278.5 65
  72.800 74257.5 4
  73.400 19802.0 1
  79.900 9901.0 1
  81.200 14851.5 1
  82.000 247525.0 13
  83.000 2108913.0 107
  86.200 183168.5 9
  100.200 212871.5 11
  101.000 777228.5 39
  118.300 24752.5 1
//

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