MassBank Record: MSBNK-Keio_Univ-KO003984
ACCESSION: MSBNK-Keio_Univ-KO003984
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$LINK: PUBCHEM
SID:10476
CH$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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0pc0-9600000000-a5505b6d40299f2dc9da
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
55.200 143564.5 287
57.000 94059.5 188
59.800 19802.0 40
61.000 14851.5 30
70.000 79208.0 158
73.300 39604.0 79
76.600 14851.5 30
80.600 34653.5 69
83.000 500000.5 999
86.100 29703.0 59
88.200 178218.0 356
97.800 19802.0 40
100.200 222772.5 445
102.300 227723.0 455
105.000 138614.0 277
119.400 39604.0 79
122.100 34653.5 69
130.300 29703.0 59
142.300 24752.5 49
157.900 153465.5 307
175.500 19802.0 40
//