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) \n

ACCESSION: MT000024
RECORD_TITLE: Citramalic acid; LC-ESI-IT; MS2; m/z: 147.1; [M-H]-
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., 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$LINK: INCHIKEY XFTRTWQBIOMVPK-UHFFFAOYSA-N
AC$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 //