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MassBank Record: PR100506

2-Hydroxyisobutyric 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: PR100506
RECORD_TITLE: 2-Hydroxyisobutyric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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$NAME: 2-Hydroxyisobutyric acid
CH$NAME: 2-Methyllactic acid
CH$NAME: 2-Hydroxy-2-methylpropionic acid
CH$NAME: Acetonic Acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C4H8O3
CH$EXACT_MASS: 104.04734
CH$SMILES: OC(=O)C(C)(C)O
CH$IUPAC: InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
CH$LINK: CAS 594-61-6
CH$LINK: CHEMSPIDER 11181
CH$LINK: PUBCHEM CID:11671
CH$LINK: INCHIKEY BWLBGMIXKSTLSX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4032954

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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 103.03954
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0900000000-591fd3d7ad484dd6f1ff
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0356 18.1 75
  85.0273 2.567 11
  103.0395 240 999
  103.2074 2.476 10
  103.2930 2.527 11
  103.7494 2.921 12
  103.8393 2.58 11
//

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