MassBank Record: MSBNK-Keio_Univ-KO001163
ACCESSION: MSBNK-Keio_Univ-KO001163
RECORD_TITLE: DL-Isocitric 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 I001
CH$NAME: Isocitrate
CH$NAME: 1-Hydroxytricarballylic acid
CH$NAME: Isocitric acid
CH$NAME: 1-Hydroxypropane-1,2,3-tricarboxylic acid
CH$NAME: DL-Isocitric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H8O7
CH$EXACT_MASS: 192.02700
CH$SMILES: OC(=O)CC(C(O)=O)C(O)C(O)=O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
CH$LINK: CAS
320-77-4
CH$LINK: CHEBI
30887
CH$LINK: KEGG
C00311
CH$LINK: NIKKAJI
J95.796H
CH$LINK: PUBCHEM
SID:3605
CH$LINK: INCHIKEY
ODBLHEXUDAPZAU-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60861871
AC$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$FOCUSED_ION: PRECURSOR_M/Z 191
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0079-9000000000-3c33cefeb87f85efd5de
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
41.100 59406.0 42
42.900 34653.5 24
45.100 217822.0 153
57.100 168317.0 118
59.100 198020.0 139
65.200 24752.5 17
67.200 247525.0 173
68.900 69307.0 49
70.800 138614.0 97
73.000 876238.5 614
81.300 99010.0 69
82.900 94059.5 66
85.400 1425744.0 999
87.400 118812.0 83
93.100 391089.5 274
97.000 34653.5 24
99.000 89109.0 62
100.400 24752.5 17
107.600 94059.5 66
108.700 44554.5 31
111.100 237624.0 167
116.700 39604.0 28
//