MassBank Record: CA000165



 Methyl-13-hydroperoxy-delta9Z,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: CA000165
RECORD_TITLE: Methyl-13-hydroperoxy-delta9Z,11E-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$NAME: Methyl-13-hydroperoxy-delta9Z,11E-octadecadienoate CH$NAME: LOOH-1 CH$NAME: Methyl-13-hydroperoxy-delta9Z,11E-octadecadienoic acid CH$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$LINK: CHEMSPIDER 4447490 CH$LINK: PUBCHEM 5284420
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$FOCUSED_ION: BASE_PEAK 311.2172 MS$FOCUSED_ION: PRECURSOR_M/Z 311.22 MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]-
PK$SPLASH: splash10-03dl-0098000000-6a7089c007485246ab06 PK$NUM_PEAK: 235 PK$PEAK: m/z int. rel.int. 0.3304 0.01 0 13.4320 0.01 0 16.9010 0.16 2 24.8993 0.01 0 26.9330 0.01 0 30.7564 0.01 0 31.8884 0.02 0 32.8829 0.03 0 37.8842 0.01 0 38.9500 0.01 0 40.9184 0.04 0 42.9095 0.04 0 43.8996 0.05 0 44.8892 0.02 0 48.9264 0.02 0 52.9674 0.01 0 54.9338 0.01 0 56.9528 0.03 0 57.9090 0.35 3 58.8961 0.06 1 59.8908 0.03 0 60.8855 0.04 0 63.8995 0.01 0 64.9258 0.01 0 66.9360 0.03 0 67.7979 0.01 0 68.9412 0.05 0 70.9079 0.66 7 71.8708 0.03 0 72.8955 0.02 0 73.8717 0.03 0 78.9297 0.01 0 80.9622 0.01 0 82.9178 0.02 0 83.9453 0.01 0 84.9423 0.03 0 85.9277 0.09 1 86.9420 0.02 0 92.9242 0.02 0 94.2100 0.01 0 94.9656 0.04 0 96.9541 0.12 1 98.9670 0.16 2 99.9585 0.02 0 107.0429 0.02 0 108.0914 0.01 0 109.0085 0.02 0 109.9952 0.02 0 110.9924 0.03 0 113.0763 0.35 3 114.0454 0.04 0 115.0169 0.02 0 117.3336 0.01 0 119.0808 0.02 0 120.0450 0.01 0 121.0943 0.03 0 123.0832 0.02 0 125.0392 0.04 0 127.0608 1.68 17 128.0575 0.02 0 129.0901 0.03 0 131.0878 0.02 0 133.0531 0.01 0 135.0172 0.01 0 137.0172 0.03 0 137.1442 0.02 0 137.6113 0.01 0 138.0669 0.02 0 138.6637 0.01 0 139.0984 0.14 1 140.0631 0.01 0 141.0457 0.16 2 142.0838 0.03 0 143.0436 0.02 0 143.6692 0.01 0 145.0272 0.01 0 148.1180 0.01 0 149.0511 0.03 0 150.0616 0.02 0 151.1257 0.02 0 153.0473 0.02 0 154.0738 0.01 0 155.0635 0.05 0 157.0553 0.01 0 158.0254 0.01 0 161.0064 0.01 0 163.0253 0.04 0 164.1490 0.01 0 165.0565 0.09 1 166.0301 0.01 0 167.0348 0.16 2 168.1392 0.03 0 169.0737 0.04 0 169.8740 0.01 0 171.0707 0.39 4 172.9922 0.01 0 174.4605 0.02 0 175.0991 0.01 0 177.1405 0.09 1 179.1216 0.05 0 179.4968 0.01 0 181.1528 0.12 1 182.1277 0.06 1 182.6540 0.01 0 183.1145 0.08 1 184.1325 0.03 0 184.2633 0.01 0 185.1208 0.05 0 185.7368 0.01 0 186.6997 0.01 0 186.9640 0.01 0 191.1776 0.02 0 193.0916 0.16 2 193.9604 0.02 0 194.1886 0.01 0 195.1015 0.38 4 197.0869 0.40 4 198.0215 0.01 0 199.0617 0.04 0 200.1097 0.01 0 201.1220 0.04 0 203.1197 0.01 0 205.1275 0.02 0 207.0768 0.05 0 208.0438 0.03 0 208.6335 0.01 0 209.1066 0.13 1 209.9482 0.02 0 210.1664 0.01 0 211.0976 0.39 4 212.0825 0.02 0 213.0130 0.02 0 213.1528 0.01 0 217.5406 0.01 0 219.1112 0.02 0 220.3128 0.01 0 221.1546 0.54 5 221.6329 0.02 0 221.9121 0.02 0 222.3078 0.03 0 223.1609 4.99 50 223.6967 0.03 0 223.9170 0.02 0 225.1266 0.05 0 227.1774 0.03 0 229.3745 0.01 0 231.2306 0.03 0 234.2824 0.01 0 235.1998 0.19 2 236.2395 0.15 1 236.6474 0.02 0 237.2255 0.99 10 239.2021 0.39 4 239.5208 0.02 0 240.1009 0.01 0 241.3225 0.02 0 244.5483 0.01 0 244.9706 0.01 0 247.1390 0.04 0 249.1670 0.18 2 250.0724 0.03 0 250.2309 0.01 0 251.1391 0.29 3 252.0001 0.02 0 253.1193 0.06 1 253.4761 0.01 0 254.1239 0.01 0 255.1499 0.03 0 255.5397 0.01 0 256.0054 0.01 0 256.8882 0.02 0 257.0772 0.01 0 258.0225 0.02 0 259.1198 0.01 0 259.9016 0.01 0 261.0344 0.02 0 263.1309 0.13 1 263.9226 0.02 0 264.1925 0.02 0 265.1679 1.11 11 266.6444 0.01 0 267.1699 0.08 1 267.8097 0.02 0 268.1372 0.01 0 268.4453 0.02 0 268.6112 0.01 0 269.1681 0.02 0 269.4312 0.02 0 270.2223 0.02 0 270.4458 0.01 0 271.0025 0.02 0 271.5315 0.03 0 271.6976 0.01 0 272.2106 0.02 0 272.4805 0.02 0 272.8846 0.02 0 273.1698 0.01 0 273.4525 0.03 0 273.5959 0.01 0 274.3360 0.02 0 275.2541 0.16 2 276.2019 0.02 0 277.2131 6.57 66 278.2017 0.38 4 279.1903 1.25 12 279.5889 0.03 0 279.9655 0.01 0 281.1553 0.07 1 281.7051 0.01 0 282.0910 0.02 0 282.5015 0.02 0 283.0720 0.02 0 283.5900 0.02 0 284.1707 0.01 0 285.2180 0.01 0 285.6422 0.03 0 289.7046 1.22 12 293.2805 80.77 807 294.3461 0.27 3 294.6879 0.06 1 295.1617 0.08 1 295.6481 0.02 0 296.1896 0.02 0 297.3607 0.02 0 302.7921 0.06 1 311.2172 99.97 999 312.6168 0.19 2 313.0649 0.08 1 313.4482 0.03 0 313.6200 0.02 0 313.8744 0.02 0 314.1406 0.02 0 314.5163 0.02 0 314.8339 0.02 0 315.7767 0.01 0 //