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MassBank Record: KO000501

Citramalic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000501
RECORD_TITLE: Citramalic acid; LC-ESI-QQ; MS2; CE:20 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 C101

CH$NAME: S-Citramalic acid
CH$NAME: (2S)-2-Hydroxy-2-methylbutanedioate
CH$NAME: L-(+)-2-Methylmalic acid
CH$NAME: L-alpha-Hydroxypyrotartaric acid
CH$NAME: L-Citramalic acid
CH$NAME: (S)-2-Hydroxy-2-methylsuccinic acid
CH$NAME: (S)-2-Methylmalate
CH$NAME: (S)-2-Methylmalic acid
CH$NAME: S-alpha-Hydroxypyrotartaric acid
CH$NAME: (S)-(+)-Citramailc acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H8O5
CH$EXACT_MASS: 148.03717
CH$SMILES: C[C@](CC(=O)O)(C(=O)O)O
CH$IUPAC: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1
CH$LINK: CAS 6236-09-5
CH$LINK: CHEBI 29003
CH$LINK: CHEMSPIDER 390304
CH$LINK: INCHIKEY XFTRTWQBIOMVPK-YFKPBYRVSA-N
CH$LINK: KEGG C02614
CH$LINK: KNAPSACK C00001181
CH$LINK: PUBCHEM CID:441696

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 147
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9400000000-26a2ef02cabb025c83c6
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  45.100 74257.5 4
  56.900 1415843.0 79
  59.000 886139.5 49
  85.100 12613874.0 702
  87.300 17955463.5 999
  89.300 108911.0 6
  101.200 1361387.5 76
  103.200 2292081.5 128
  105.200 59406.0 3
  128.900 4034657.5 224
  146.900 7797037.5 434
//

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