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MassBank Record: MSBNK-RIKEN_ReSpect-PS047701

Ser(Ac), 3-acetyloxy-2-aminopropanoic acid, O-acetyl-L-serine hydrochloride; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS047701
RECORD_TITLE: Ser(Ac), 3-acetyloxy-2-aminopropanoic acid, O-acetyl-L-serine 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 SIGMA, A6262.
COMMENT: PRIMe compound in-house ID H0074
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$NAME: Ser(Ac)
CH$NAME: 3-acetyloxy-2-aminopropanoic acid
CH$NAME: O-acetyl-L-serine hydrochloride
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Serine
CH$FORMULA: C5H9NO4
CH$EXACT_MASS: 147.13
CH$SMILES: CC(=O)OCC(C(=O)O)N
CH$IUPAC: InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)
CH$LINK: CAS 5147-00-2
CH$LINK: KEGG C00979
CH$LINK: PUBCHEM CID:99478
CH$LINK: INCHIKEY VZXPDPZARILFQX-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 148.14

PK$SPLASH: splash10-0002-2900000000-888f9af93d3d6e064bb9
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  87.0 16109.0 47
  88.0 123689.0 359
  102.0 11685.0 34
  105.0 17933.0 52
  106.0 85221.0 248
  130.0 33771.0 98
  147.0 33579.0 98
  148.0 343783.0 999
//

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