MassBank Record: PS039202

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Acepramine, Epsilcapramine, Caprolisin, epsilon-Amino-n-caproic acid, Respramin, 6-Aminohexanoate, epsilon-Leucin, 6-Aminohexanoic acid, Epsilcapramin, Hemocaprol, 6-Ahx, EACA, 6-Aminocaproic acid, ACS, 6-Aca; LC-ESI-QQ; MS2

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

ACCESSION: PS039202
RECORD_TITLE: Acepramine, Epsilcapramine, Caprolisin, epsilon-Amino-n-caproic acid, Respramin, 6-Aminohexanoate, epsilon-Leucin, 6-Aminohexanoic acid, Epsilcapramin, Hemocaprol, 6-Ahx, EACA, 6-Aminocaproic acid, ACS, 6-Aca; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, A2504.
COMMENT: PRIMe compound in-house ID 392
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Acepramine
CH$NAME: Epsilcapramine
CH$NAME: Caprolisin
CH$NAME: epsilon-Amino-n-caproic acid
CH$NAME: Respramin
CH$NAME: 6-Aminohexanoate
CH$NAME: epsilon-Leucin
CH$NAME: 6-Aminohexanoic acid
CH$NAME: Epsilcapramin
CH$NAME: Hemocaprol
CH$NAME: 6-Ahx
CH$NAME: EACA
CH$NAME: 6-Aminocaproic acid
CH$NAME: ACS
CH$NAME: 6-Aca
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Caproic acid
CH$FORMULA: C6H13NO2
CH$EXACT_MASS: 131.175
CH$SMILES: C(CCC(=O)O)CCN
CH$IUPAC: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
CH$LINK: CAS 60-32-2
CH$LINK: KEGG C02378
CH$LINK: PUBCHEM CID:564
CH$LINK: INCHIKEY SLXKOJJOQWFEFD-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 132.14

PK$SPLASH: splash10-02u0-9600000000-7cd94210f94fb94c5304
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  30.0 6062.0 76
  41.0 7881.0 98
  55.0 3054.0 38
  68.0 20829.0 260
  69.0 80043.0 999
  73.0 12079.0 151
  78.0 3034.0 38
  79.0 15709.0 196
  96.0 19741.0 246
  97.0 24389.0 304
  113.0 12538.0 156
  114.0 71842.0 897
  115.0 2573.0 32
  130.0 3949.0 49
  131.0 21422.0 267
  132.0 36853.0 460
//