ACCESSION: MSBNK-Keio_Univ-KO000502
RECORD_TITLE: Citramalic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000i-9000000000-52c213e4dc9dddfe2e3f
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  34.900 9901.0 2
  41.100 99010.0 16
  43.100 282178.5 45
  44.800 39604.0 6
  57.300 2198022.0 347
  59.000 757426.5 120
  85.100 3925746.5 620
  87.300 6326739.0 999
  101.200 54455.5 9
  102.900 277228.0 44
  129.000 103960.5 16
//