ACCESSION: MSBNK-Kyoto_Univ-CA000130
RECORD_TITLE: Methyl-9-hydroperoxy-delta10E,12E-octadecadienoic acid; FAB-EBEB; MS2; m/z: 311.22; [M-CH3]-
DATE: 2016.01.19 (Created 2007.10.06, 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$NAME: Methyl-9-hydroperoxy-delta10E,12E-octadecadienoate
CH$NAME: LOOH-4
CH$NAME: Methyl-9-hydroperoxy-delta10E,12E-octadecadienoic acid
CH$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-KDFHGORWSA-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$MASS_SPECTROMETRY: MATRIX NBA
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel

MS$FOCUSED_ION: BASE_PEAK 311.2780
MS$FOCUSED_ION: PRECURSOR_M/Z 311.22
MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]-

PK$SPLASH: splash10-03dl-0069000000-590d8b147d45f7d2e514
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.8943 0.68 7
  70.8987 0.65 6
  127.0665 0.62 6
  141.0490 0.66 7
  171.0707 1.73 17
  221.1588 0.94 9
  237.2238 1.63 16
  251.1239 0.72 7
  265.1797 0.50 5
  277.2115 3.94 39
  279.1903 0.86 9
  293.2077 58.94 589
  311.2780 99.97 999
//