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MassBank Record: MSBNK-RIKEN_ReSpect-PS065903

Ac-HSer, (2S)-4-(acetyloxy)-2-aminobutanoic acid, O-Acetyl-L-homoserine hydrochloride; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS065903
RECORD_TITLE: Ac-HSer, (2S)-4-(acetyloxy)-2-aminobutanoic acid, O-Acetyl-L-homoserine hydrochloride; 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 WAKO / Toronto, 571-78151 / A178300 .
COMMENT: PRIMe compound in-house ID S0046
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$NAME: Ac-HSer
CH$NAME: (2S)-4-(acetyloxy)-2-aminobutanoic acid
CH$NAME: O-Acetyl-L-homoserine hydrochloride
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Serine
CH$FORMULA: C6H11NO4
CH$EXACT_MASS: 161.157
CH$SMILES: CC(=O)OCCC(C(=O)O)N
CH$IUPAC: InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)
CH$LINK: CAS 7540-67-2
CH$LINK: KEGG C01077
CH$LINK: PUBCHEM CID:439389
CH$LINK: INCHIKEY FCXZBWSIAGGPCB-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 162.17

PK$SPLASH: splash10-05fr-9100000000-3235a7812faa5165c169
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  28.0 2301.0 37
  42.0 4038.0 65
  43.0 17233.0 279
  44.0 5183.0 84
  55.0 9112.0 148
  56.0 54818.0 888
  73.0 15174.0 246
  74.0 61675.0 999
  83.0 3788.0 61
  84.0 7862.0 127
  101.0 8690.0 141
  102.0 17402.0 282
  119.0 2928.0 47
  120.0 4182.0 68
  162.0 3597.0 58
//

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