MassBank Record: CA000129



 Methyl-13-hydroperoxy-delta9E,11E-octadecadienoic acid; FAB-EBEB; MS2; m/z: 311.22; [M-CH3]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 6440065
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 //