MassBank Record: MSBNK-Keio_Univ-KO003985
ACCESSION: MSBNK-Keio_Univ-KO003985
RECORD_TITLE: Suberic 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 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a5i-9100000000-f235866b0941a9c8e495
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
45.900 44554.5 281
55.200 89109.0 562
57.300 84158.5 531
66.900 24752.5 156
70.400 44554.5 281
82.900 158416.0 999
86.000 34653.5 219
87.800 113861.5 718
101.800 24752.5 156
104.800 54455.5 343
123.100 19802.0 125
//