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MassBank Record: PR100774

DL-Lactic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

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

ACCESSION: PR100774
RECORD_TITLE: DL-Lactic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: DL-Lactic acid
CH$NAME: Lactate
CH$NAME: 2-Hydroxypropionic acid
CH$NAME: 2-Hydroxy-2-methylacetic acid
CH$NAME: alpha-Hydroxypropanoic acid
CH$NAME: Ethylidenelactic acid
CH$NAME: 1-Hydroxyethanecarboxylic acid
CH$NAME: Milk acid
CH$NAME: Propel
CH$NAME: Milchsaeure
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C3H6O3
CH$EXACT_MASS: 90.03169
CH$SMILES: CC(O)C(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$LINK: CHEMSPIDER 96860
CH$LINK: KAPPAVIEW KPC00664
CH$LINK: KEGG C00186
CH$LINK: KNAPSACK C00001191
CH$LINK: LIPIDBANK DFA0268
CH$LINK: PUBCHEM CID:107689
CH$LINK: INCHIKEY JVTAAEKCZFNVCJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7023192

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 89.02389
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9000000000-32a7c59ca2c276cf73a6
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  89.0239 31.74 999
//

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