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MassBank Record: KO001039

8-Hydroxyoctanoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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