ACCESSION: MSBNK-RIKEN_ReSpect-PS078702
RECORD_TITLE: N-Acetylglycine, Aceturic acid, Acetaminoacetic Acid, Ac-Gly, 2-(Acetylamino)ethanoic Acid, Ethanoylaminoethanoic acid, Acetylglycocoll, Acetamidoacetic acid; 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 Wako, 018-11232 .
COMMENT: PRIMe compound in-house ID S0214
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$NAME: N-Acetylglycine
CH$NAME: Aceturic acid
CH$NAME: Acetaminoacetic Acid
CH$NAME: Ac-Gly
CH$NAME: 2-(Acetylamino)ethanoic Acid
CH$NAME: Ethanoylaminoethanoic acid
CH$NAME: Acetylglycocoll
CH$NAME: Acetamidoacetic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Glycine
CH$FORMULA: C₄H₇NO₃
CH$EXACT_MASS: 117.104
CH$SMILES: CC(=O)NCC(=O)O
CH$IUPAC: InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
CH$LINK: CAS 543-24-8
CH$LINK: PUBCHEM CID:10972
CH$LINK: INCHIKEY OKJIRPAQVSHGFK-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 118.09

PK$SPLASH: splash10-004l-9000000000-0a77bc242b40bddcab5c
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  29.0 3024.0 46
  30.0 20355.0 311
  42.0 11894.0 182
  43.0 40946.0 626
  47.0 2002.0 31
  48.0 2841.0 43
  75.0 21798.0 333
  76.0 65350.0 999
  118.0 7706.0 118
//