MassBank Record: PS039204

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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: PS039204
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 40

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

PK$SPLASH: splash10-0006-9000000000-732e623cc6fbdd293dff
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  29.0 3400.0 52
  40.0 16844.0 260
  41.0 64721.0 999
  43.0 3016.0 47
  44.0 2644.0 41
  54.0 2330.0 36
  55.0 23161.0 358
  68.0 3071.0 47
  69.0 14569.0 225
//