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MassBank Record: PS090002

Ser(Ac), 2-Acetylamino-3-hydroxy-propionic acid, N-acetyl-DL-serine; LC-ESI-QQ; MS2

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

ACCESSION: PS090002
RECORD_TITLE: Ser(Ac), 2-Acetylamino-3-hydroxy-propionic acid, N-acetyl-DL-serine; 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, A2638.
COMMENT: PRIMe compound in-house ID C0002
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: 2-Acetylamino-3-hydroxy-propionic acid
CH$NAME: N-acetyl-DL-serine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Serine
CH$FORMULA: C5H9NO4
CH$EXACT_MASS: 147.13
CH$SMILES: CC(=O)NC(CO)C(=O)O
CH$IUPAC: InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)
CH$LINK: CAS 97-14-3
CH$LINK: PUBCHEM CID:352294
CH$LINK: INCHIKEY JJIHLJJYMXLCOY-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 148.12

PK$SPLASH: splash10-0a4i-7900000000-81c8c42ea1f36e885f47
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  43.0 14107.0 302
  60.0 20849.0 447
  70.0 1952.0 42
  87.0 6293.0 135
  88.0 4224.0 91
  105.0 5149.0 110
  106.0 46601.0 999
  129.0 2149.0 46
  130.0 1610.0 35
  146.0 1640.0 35
  147.0 1880.0 40
//

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