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MassBank Record: PS047703

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: PS047703
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 30

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

PK$SPLASH: splash10-01ox-9000000000-0f33670ba0051c2aa756
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.0 9411.0 144
  42.0 33010.0 506
  43.0 37538.0 576
  59.0 6867.0 105
  60.0 65146.0 999
  69.0 2445.0 37
  70.0 19249.0 295
  87.0 6420.0 98
  88.0 21980.0 337
  104.0 2984.0 46
  106.0 9001.0 138
  147.0 2093.0 32
  148.0 3237.0 50
//

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