MassBank Record: MSBNK-Keio_Univ-KO001120
ACCESSION: MSBNK-Keio_Univ-KO001120
RECORD_TITLE: 3-Hydroxy-3-methylglutaric acid; LC-ESI-QQ; MS2; CE:10 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 H084
CH$NAME: 3-Hydroxy-3-methylglutarate
CH$NAME: Dicrotalic acid
CH$NAME: 3-Hydorxy-3-methylglutaric acid
CH$NAME: 3-Hydroxy-3-methylpentanedioic acid
CH$NAME: Meglutol
CH$NAME: beta-Hydroxy-beta-methylglutaric acid
CH$NAME: 3-Hydroxy-3-methylglutaric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H10O5
CH$EXACT_MASS: 162.05282
CH$SMILES: OC(=O)CC(C)(O)CC(O)=O
CH$IUPAC: InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
CH$LINK: CAS
503-49-1
CH$LINK: CHEBI
30919
CH$LINK: KEGG
C03761
CH$LINK: NIKKAJI
J6.212J
CH$LINK: PUBCHEM
SID:6518
CH$LINK: INCHIKEY
NPOAOTPXWNWTSH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90198304
AC$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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 161
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0900000000-2847ca367167b7cf107b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
57.500 311881.5 3
58.800 89109.0 1
81.500 287129.0 3
92.600 39604.0 1
99.000 8648523.5 91
100.800 4856440.5 51
103.200 64356.5 1
114.900 34653.5 1
117.300 94059.5 1
125.000 5678223.5 60
143.400 272277.5 3
161.100 95024847.5 999
//
system version 2.2.8-SNAPSHOT