MassBank Record: MSBNK-Keio_Univ-KO000050
ACCESSION: MSBNK-Keio_Univ-KO000050
RECORD_TITLE: cis-Aconitic acid; LC-ESI-QQ; MS2; CE:40 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 A030
CH$NAME: cis-Aconitate
CH$NAME: cis-Aconitic acid
CH$COMPOUND_CLASS: N/A
CH$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$LINK: CHEBI
32805
CH$LINK: KEGG
C00417
CH$LINK: NIKKAJI
J37.488A
CH$LINK: PUBCHEM
SID:3707
CH$LINK: INCHIKEY
GTZCVFVGUGFEME-IWQZZHSRSA-N
CH$LINK: COMPTOX
DTXSID30883449
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000l-9000000000-1e762d38e4e5cabfcb6b
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
39.000 54455.5 61
41.200 663367.0 740
44.700 9901.0 11
56.300 9901.0 11
58.600 19802.0 22
66.700 178218.0 199
79.300 128713.0 144
85.000 896040.5 999
111.100 94059.5 105
//