MassBank Record: MSBNK-Keio_Univ-KO000873
ACCESSION: MSBNK-Keio_Univ-KO000873
RECORD_TITLE: Glutaric 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 G036
CH$NAME: Glutarate
CH$NAME: Pentanedioic acid
CH$NAME: 1,3-Propanedicarboxylic acid
CH$NAME: Glutaric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H8O4
CH$EXACT_MASS: 132.04226
CH$SMILES: OC(=O)CCCC(O)=O
CH$IUPAC: InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
CH$LINK: CAS
110-94-1
CH$LINK: CHEBI
17859
CH$LINK: CHEMPDB GUA
CH$LINK: KEGG
C00489
CH$LINK: NIKKAJI
J40.077G
CH$LINK: PUBCHEM
SID:3772
CH$LINK: INCHIKEY
JFCQEDHGNNZCLN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2021654
AC$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$FOCUSED_ION: PRECURSOR_M/Z 131
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0900000000-8eb90c15915f014713ac
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
69.100 123762.5 1
71.100 64356.5 1
87.300 10202980.5 70
88.900 39604.0 1
92.600 24752.5 1
97.100 54455.5 1
99.100 341584.5 2
113.000 3212874.5 22
130.400 5960402.0 41
130.900 144732818.0 999
//
system version 2.2.6-SNAPSHOT