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MassBank Record: MSBNK-RIKEN_ReSpect-PS068507

(R)-2-Hydroxypropionic acid, D(-)-Lactate, D-Milk Acid, D-2-Hydroxypropanoic Acid, D-(-)-Lactic acid ; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS068507
RECORD_TITLE: (R)-2-Hydroxypropionic acid, D(-)-Lactate, D-Milk Acid, D-2-Hydroxypropanoic Acid, D-(-)-Lactic 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 SIGMA, L0625.
COMMENT: PRIMe compound in-house ID S0076
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$NAME: (R)-2-Hydroxypropionic acid
CH$NAME: D(-)-Lactate
CH$NAME: D-Milk Acid
CH$NAME: D-2-Hydroxypropanoic Acid
CH$NAME: D-(-)-Lactic acid
CH$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$LINK: CAS 10326-41-7
CH$LINK: KEGG C00256
CH$LINK: PUBCHEM CID:61503
CH$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 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 89.01

PK$SPLASH: splash10-000i-9000000000-aca553687253b92c8103
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  88.0 30787.0 333
  89.0 92449.0 999
//

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