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MassBank Record: MSBNK-RIKEN_ReSpect-PS078202

1-Hydroxyethanecarboxylic acid, alpha-Hydroxypropanoic acid, 2-Hydroxypropionic acid, Lactate, 2-Hydroxy-2-methylacetic acid, Ethylidenelactic acid, Propel, Milk acid, DL-Lactic acid, Milchsaeure; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS078202
RECORD_TITLE: 1-Hydroxyethanecarboxylic acid, alpha-Hydroxypropanoic acid, 2-Hydroxypropionic acid, Lactate, 2-Hydroxy-2-methylacetic acid, Ethylidenelactic acid, Propel, Milk acid, DL-Lactic acid, Milchsaeure; 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/Alfa Aesar, 580-98181 /36415.
COMMENT: PRIMe compound in-house ID S0203
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$NAME: 1-Hydroxyethanecarboxylic acid
CH$NAME: alpha-Hydroxypropanoic acid
CH$NAME: 2-Hydroxypropionic acid
CH$NAME: Lactate
CH$NAME: 2-Hydroxy-2-methylacetic acid
CH$NAME: Ethylidenelactic acid
CH$NAME: Propel
CH$NAME: Milk acid
CH$NAME: DL-Lactic acid
CH$NAME: Milchsaeure
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Lactic acid
CH$FORMULA: C3H6O3
CH$EXACT_MASS: 90.078
CH$SMILES: CC(C(=O)O)O
CH$IUPAC: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)
CH$LINK: CAS 50-21-5
CH$LINK: KEGG C00186
CH$LINK: PUBCHEM CID:107689
CH$LINK: INCHIKEY JVTAAEKCZFNVCJ-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 90.99

PK$SPLASH: splash10-0006-9000000000-5c62265266bfd6afaba9
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  40.0 38636.0 625
  41.0 61719.0 999
//

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