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MassBank Record: MT000024

Citramalic acid; LC-ESI-IT; MS2; m/z: 147.1; [M-H]-

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

ACCESSION: MT000024
RECORD_TITLE: Citramalic acid; LC-ESI-IT; MS2; m/z: 147.1; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Citramalic acid
CH$NAME: citramalate
CH$COMPOUND_CLASS: Natural Product; Dicarboxylic acids
CH$FORMULA: C5H8O5
CH$EXACT_MASS: 148.03717
CH$SMILES: OC(=O)CC(C)(O)C(O)=O
CH$IUPAC: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
CH$LINK: CAS 597-44-4
CH$LINK: HMDB HMDB00426
CH$LINK: KEGG C00815
CH$LINK: INCHIKEY XFTRTWQBIOMVPK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40862265

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 147.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-002r-8900000000-7dd192ed79cd2d306ea5
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.2 6.9 69
  59.2 0.2 2
  85.1 100.0 999
  87.1 79.1 790
  88.1 1.0 10
  101.1 33.8 338
  102.1 1.1 11
  103.1 7.7 77
  104.2 0.1 1
  105.0 0.1 1
  128.1 42.7 427
  129.1 99.9 998
  130.1 2.6 26
  147.1 1.1 11
//

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