ACCESSION: MSBNK-Keio_Univ-KO000515
RECORD_TITLE: Citramalic acid; LC-ESI-QQ; MS2; CE:10 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 C108

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 10 V

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

PK$SPLASH: splash10-0002-0900000000-718d909f2f84588622ab
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.100 24752.5 1
  58.600 19802.0 1
  59.200 118812.0 1
  72.900 9901.0 1
  74.600 29703.0 1
  85.200 1064357.5 10
  87.100 1841586.0 17
  100.800 762377.0 7
  102.800 212871.5 2
  104.600 19802.0 1
  111.000 153465.5 1
  115.000 148515.0 1
  129.100 1866338.5 18
  146.300 287129.0 3
  147.100 105534759.0 999
//