ACCESSION: MSBNK-RIKEN_ReSpect-PS047704
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 40

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

PK$SPLASH: splash10-0006-9000000000-e1f9e4d28f3520ae21d9
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  41.0 2234.0 48
  42.0 27926.0 595
  43.0 46851.0 999
  59.0 3225.0 69
  60.0 37298.0 795
  70.0 5802.0 124
  88.0 3678.0 78
//