ACCESSION: MSBNK-Kyoto_Univ-CA000166
RECORD_TITLE: Methyl-9-hydroperoxy-delta10E,12Z-octadecadienoic acid; FAB-EBEB; MS2; m/z: 311.22; [M-CH3]-
DATE: 2016.01.19 (Created 2007.03.15, modified 2011.05.06)
AUTHORS: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
LICENSE: CC BY-SA

CH$NAME: Methyl-9-hydroperoxy-delta10E,12Z-octadecadienoate
CH$NAME: LOOH-3
CH$NAME: Methyl-9-hydroperoxy-delta10E,12Z-octadecadienoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C₁₉H₃₄O₄
CH$EXACT_MASS: 326.24571
CH$SMILES: CCCCCC=CC=CC(OO)CCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C19H34O4/c1-3-4-5-6-7-9-12-15-18(23-21)16-13-10-8-11-14-17-19(20)22-2/h7,9,12,15,18,21H,3-6,8,10-11,13-14,16-17H2,1-2H3/b9-7-,15-12+
CH$LINK: CHEMSPIDER 21781950
CH$LINK: INCHIKEY NAIVAZYIMZYEHW-BSZOFBHHSA-N

AC$INSTRUMENT: JMS-HX/HX 110A, JEOL
AC$INSTRUMENT_TYPE: FAB-EBEB
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: ATOM_GUN_CURRENT 5 mA
AC$MASS_SPECTROMETRY: BOMBARDMENT 6 kV xenon
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 3 kV
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: GAS_PRESSURE adjust to attenuate the intensity of the precursor ion by 30 %
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel

MS$FOCUSED_ION: BASE_PEAK 311.2696
MS$FOCUSED_ION: PRECURSOR_M/Z 311.22
MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]-

PK$SPLASH: splash10-03dl-0097000000-af03543129487b43367d
PK$NUM_PEAK: 311
PK$PEAK: m/z int. rel.int.
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  14.8889 0.01 0
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  16.9074 0.20 2
  24.9208 0.02 0
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  57.9178 1.43 14
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  70.9162 1.52 15
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//