ACCESSION: MSBNK-RIKEN_ReSpect-PS090007
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 146.11

PK$SPLASH: splash10-0002-0900000000-94d1bc3044d6af1f70f6
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
145.0 5723.0 52
146.0 110619.0 999
//