MassBank Record: MSBNK-Keio_Univ-KO001039
ACCESSION: MSBNK-Keio_Univ-KO001039
RECORD_TITLE: 8-Hydroxyoctanoic 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 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 159
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0900000000-7079a2c0866f406100d0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
35.100 74257.5 6
43.400 59406.0 5
55.100 163366.5 13
57.300 34653.5 3
59.100 54455.5 4
82.900 113861.5 9
85.000 232673.5 18
109.000 207921.0 16
111.200 1594061.0 122
113.200 13054468.5 999
123.400 277228.0 21
141.000 272277.5 21
157.100 569307.5 44
159.100 4099014.0 314
//
system version 2.2.6-SNAPSHOT