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MassBank Record: PS078707

N-Acetylglycine, Aceturic acid, Acetaminoacetic Acid, Ac-Gly, 2-(Acetylamino)ethanoic Acid, Ethanoylaminoethanoic acid, Acetylglycocoll, Acetamidoacetic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS078707
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 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 116.04

PK$SPLASH: splash10-014i-1900000000-cc1ffe777d8f41c5621d
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  73.0 3845.0 43
  74.0 17121.0 190
  115.0 4933.0 55
  116.0 90029.0 999
//

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