MassBank Record: MSBNK-Keio_Univ-KO001038
ACCESSION: MSBNK-Keio_Univ-KO001038
RECORD_TITLE: 8-Hydroxyoctanoic acid; LC-ESI-QQ; MS2; CE:20 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 H034
CH$NAME: 8-Hydroxyoctanoate
CH$NAME: 8-hydroxy-octanoic acid
CH$NAME: 8-hydroxy caprylic acid
CH$NAME: 8-Hydroxyoctanoic acid
CH$NAME: Octanoic acid, 8-hydroxy-
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H16O3
CH$EXACT_MASS: 160.10994
CH$SMILES: OCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C8H16O3/c9-7-5-3-1-2-4-6-8(10)11/h9H,1-7H2,(H,10,11)
CH$LINK: CAS
764-89-6
CH$LINK: NIKKAJI
J129.296J
CH$LINK: PUBCHEM
SID:10535208
CH$LINK: INCHIKEY
KDMSVYIHKLZKET-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40227234
AC$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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 159
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0900000000-b66c18c9e4adf94c6903
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
45.100 19802.0 1
59.200 59406.0 1
74.600 14851.5 1
83.200 113861.5 1
85.000 59406.0 1
86.900 44554.5 1
92.700 19802.0 1
95.000 9901.0 1
96.800 39604.0 1
99.000 29703.0 1
105.100 29703.0 1
111.300 1034654.5 5
111.600 123762.5 1
113.300 46905987.5 213
115.200 386139.0 2
122.900 2034655.5 9
128.800 9901.0 1
141.300 6465353.0 29
156.900 4509905.5 21
157.700 138614.0 1
159.100 219574477.0 999
//
system version 2.2.6-SNAPSHOT