ACCESSION: MSBNK-Metabolon-MT000021
RECORD_TITLE: cis-Aconitic acid; LC-ESI-IT; MS2; m/z: 192.0; [M+NH4]+
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$NAME: cis-Aconitic acid
CH$NAME: cis-aconitate
CH$COMPOUND_CLASS: Natural Product; Tricarboxylic acids
CH$FORMULA: C₆H₆O₆
CH$EXACT_MASS: 174.01644
CH$SMILES: OC(=O)CC(C(O)=O)=C([H])C(O)=O
CH$IUPAC: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
CH$LINK: CAS 585-84-2
CH$LINK: HMDB HMDB00072
CH$LINK: KEGG C00417
CH$LINK: INCHIKEY GTZCVFVGUGFEME-IWQZZHSRSA-N
CH$LINK: COMPTOX DTXSID30883449

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

MS$FOCUSED_ION: PRECURSOR_M/Z 192.0
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-004i-0900000000-09d317dc23dff77ca6d6
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  157.0 2.0 20
  173.2 0.2 2
  175.0 100.0 999
//