MassBank Record: KO001796



 Suberic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001796
RECORD_TITLE: Suberic acid; LC-ESI-QQ; MS2; CE:30 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 S013

CH$NAME: Suberate CH$NAME: 1,8-Octanedioic acid CH$NAME: Cork acid CH$NAME: Suberic acid CH$NAME: Octanedioic acid CH$NAME: 1,6-Hexanedicarboxylic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H14O4 CH$EXACT_MASS: 174.08921 CH$SMILES: OC(=O)CCCCCCC(O)=O CH$IUPAC: InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 505-48-6 CH$LINK: KEGG C08278 CH$LINK: NIKKAJI J6.225A CH$LINK: PUBCHEM SID:10476
AC$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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 173 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03e9-5900000000-13bb8c4a5147c1290eec PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 57.300 237624.0 95 66.800 34653.5 14 81.400 64356.5 26 83.300 1668318.5 667 109.200 643565.0 257 111.200 2500002.5 999 126.700 29703.0 12 129.400 193069.5 77 130.600 49505.0 20 131.000 193069.5 77 //