MassBank Record: KO000862

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Glyceric acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO000862
RECORD_TITLE: Glyceric acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID G027

CH$NAME: Glycerate
CH$NAME: Glyceric acid
CH$NAME: D-Glycerate
CH$NAME: (R)-Glycerate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H6O4
CH$EXACT_MASS: 106.0266100000000051295501179993152618408203125
CH$SMILES: OC[C@@H](O)C(O)=O
CH$IUPAC: InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
CH$LINK: CAS 473-81-4
CH$LINK: CHEBI 32398
CH$LINK: INCHIKEY RBNPOMFGQQGHHO-UWTATZPHSA-N
CH$LINK: KEGG C00258
CH$LINK: NIKKAJI J5.966H
CH$LINK: PUBCHEM SID:3557

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 105
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0007-9000000000-b65c29cedef64ad74dfb
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  41.200 94059.5 999
  42.900 29703.0 315
  45.100 89109.0 946
  81.800 14851.5 158
//