MassBank Record: MSBNK-Keio_Univ-KO001040
ACCESSION: MSBNK-Keio_Univ-KO001040
RECORD_TITLE: 8-Hydroxyoctanoic 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 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 159
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-5900000000-a2e7d7a69338290d6674
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
41.000 44554.5 96
42.900 34653.5 74
44.700 54455.5 117
55.000 183168.5 393
59.200 34653.5 74
81.000 49505.0 106
83.400 89109.0 191
85.400 59406.0 128
108.800 84158.5 181
111.200 301980.5 648
113.400 465347.0 999
156.900 9901.0 21
158.700 29703.0 64
//
system version 2.2.6-SNAPSHOT