MassBank Record: MSBNK-Keio_Univ-KO001794
ACCESSION: MSBNK-Keio_Univ-KO001794
RECORD_TITLE: Suberic 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 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$LINK: PUBCHEM
SID:10476
CH$LINK: INCHIKEY
TYFQFVWCELRYAO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8021644
AC$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$FOCUSED_ION: PRECURSOR_M/Z 173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0900000000-844f655c35c880c5f7dd
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
35.300 69307.0 3
58.600 19802.0 1
78.800 39604.0 1
85.100 74257.5 3
96.800 24752.5 1
98.900 19802.0 1
110.900 301980.5 11
111.400 183168.5 7
113.000 193069.5 7
114.500 19802.0 1
127.200 24752.5 1
128.700 292079.5 11
131.200 89109.0 3
155.000 79208.0 3
173.200 26658442.5 999
//