ACCESSION: MSBNK-Kyoto_Univ-CA000129
RECORD_TITLE: Methyl-13-hydroperoxy-delta9E,11E-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$NAME: Methyl-13-hydroperoxy-delta9E,11E-octadecadienoate
CH$NAME: LOOH-2
CH$NAME: Methyl-13-hydroperoxy-delta9E,11E-octadecadienoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C₁₉H₃₄O₄
CH$EXACT_MASS: 326.24571
CH$SMILES: CCCCCC(OO)C=CC=CCCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C19H34O4/c1-3-4-12-15-18(23-21)16-13-10-8-6-5-7-9-11-14-17-19(20)22-2/h8,10,13,16,18,21H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8+,16-13+
CH$LINK: CHEMSPIDER 4944384
CH$LINK: PUBCHEM CID:6440065
CH$LINK: INCHIKEY WWBBEXJQOOTEIL-ZQHUEGGHSA-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$FOCUSED_ION: BASE_PEAK 311.2848
MS$FOCUSED_ION: PRECURSOR_M/Z 311.22
MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]-

PK$SPLASH: splash10-03dl-0059000000-311c86efbbbc189b4548
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  16.9031 0.09 1
  57.9024 0.32 3
  58.9124 0.06 1
  68.8866 0.05 0
  70.8987 0.44 4
  85.9355 0.06 1
  96.9381 0.16 2
  98.9782 0.14 1
  113.0496 0.18 2
  127.0657 0.68 7
  139.0524 0.10 1
  141.0629 0.21 2
  153.0373 0.05 0
  167.0323 0.11 1
  169.0620 0.10 1
  171.0724 0.43 4
  181.1453 0.14 1
  183.1137 0.21 2
  193.1142 0.12 1
  195.1174 0.25 2
  197.0844 0.32 3
  199.1119 0.08 1
  209.1150 0.10 1
  211.0698 0.29 3
  221.1403 0.28 3
  223.1617 3.97 40
  237.2179 0.23 2
  239.1937 0.23 2
  249.1720 0.07 1
  251.1382 0.22 2
  254.1375 0.05 0
  263.1453 0.06 1
  265.1789 0.62 6
  267.2511 0.09 1
  275.3267 0.11 1
  277.2140 2.01 20
  278.2270 0.24 2
  279.2055 0.62 6
  281.2135 0.08 1
  293.1772 57.25 572
  295.2386 0.07 1
  305.8662 0.11 1
  307.4409 0.18 2
  307.9039 0.18 2
  309.2440 0.51 5
  311.2848 99.97 999
  313.3656 0.13 1
//