MassBank Record: CA000166



 Methyl-9-hydroperoxy-delta10E,12Z-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: 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$LINK: CHEMSPIDER 21781950
AC$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. 13.9232 0.01 0 14.8889 0.01 0 15.8886 0.01 0 16.9074 0.20 2 24.9208 0.02 0 26.9195 0.03 0 28.8950 0.01 0 30.8073 0.01 0 31.8788 0.03 0 32.8862 0.03 0 37.8580 0.01 0 38.9101 0.02 0 39.9616 0.01 0 40.9293 0.06 1 42.9289 0.04 0 43.9003 0.11 1 44.9340 0.04 0 50.9322 0.01 0 52.9551 0.01 0 53.9278 0.01 0 54.9505 0.03 0 56.9337 0.04 0 57.9178 1.43 14 58.9109 0.08 1 59.8213 0.02 0 60.9033 0.03 0 61.9665 0.01 0 64.9641 0.04 0 66.0173 0.01 0 66.9390 0.05 0 68.9313 0.04 0 70.9162 1.52 15 71.9220 0.15 1 72.8909 0.02 0 73.8909 0.05 0 76.9611 0.01 0 78.8887 0.01 0 79.9098 0.03 0 80.0090 0.01 0 80.9793 0.02 0 81.9591 0.02 0 82.0828 0.01 0 83.0036 0.02 0 83.9484 0.04 0 84.9079 0.02 0 85.9457 0.40 4 86.9247 0.02 0 87.8494 0.01 0 88.9485 0.01 0 90.9671 0.01 0 92.9582 0.04 0 94.9656 0.06 1 95.9736 0.02 0 96.9620 0.22 2 98.9854 0.77 8 100.0049 0.04 0 100.9903 0.01 0 102.0250 0.01 0 103.0126 0.01 0 105.0080 0.02 0 106.0438 0.01 0 107.0526 0.02 0 108.0011 0.01 0 109.0691 0.03 0 110.0089 0.02 0 110.2294 0.01 0 111.0757 0.06 1 111.9906 0.02 0 113.0731 0.65 6 114.0745 0.43 4 115.0565 0.03 0 116.0417 0.01 0 117.0561 0.01 0 118.1029 0.01 0 119.0184 0.02 0 121.1146 0.16 2 122.0997 0.01 0 123.0938 0.07 1 123.5809 0.01 0 125.0946 0.11 1 127.0869 0.73 7 128.0657 0.01 0 129.0394 0.05 0 130.1487 0.01 0 131.0600 0.01 0 133.8877 0.01 0 135.0868 0.03 0 137.0353 0.02 0 138.5153 0.01 0 139.0820 0.24 2 140.0779 0.02 0 141.0777 1.86 19 142.0731 0.12 1 143.0304 0.06 1 145.0181 0.01 0 145.9185 0.01 0 147.0013 0.01 0 147.9964 0.01 0 149.0917 0.06 1 150.0848 0.01 0 150.5750 0.01 0 151.0710 0.11 1 152.1530 0.01 0 153.0788 0.06 1 154.0804 0.01 0 155.1116 0.08 1 156.0997 0.01 0 157.1073 0.06 1 158.0419 0.01 0 160.5562 0.01 0 161.7566 0.01 0 162.9881 0.02 0 165.0838 0.07 1 165.8399 0.02 0 167.0757 0.41 4 167.4905 0.01 0 167.9747 0.02 0 168.4640 0.01 0 169.0587 0.31 3 169.5281 0.01 0 170.0745 0.01 0 171.0941 3.51 35 171.7503 0.01 0 172.1383 0.03 0 172.8123 0.01 0 173.1293 0.01 0 174.0630 0.01 0 175.2263 0.01 0 176.1447 0.01 0 177.0810 0.01 0 177.2971 0.01 0 179.2197 0.01 0 180.1957 0.01 0 181.1686 0.10 1 182.1618 0.51 5 183.1279 0.40 4 184.0700 0.01 0 185.1366 0.39 4 186.0310 0.01 0 186.5129 0.01 0 187.0932 0.02 0 187.2092 0.01 0 188.9959 0.01 0 190.0257 0.01 0 190.9405 0.01 0 191.2085 0.01 0 193.0807 0.10 1 194.0732 0.02 0 195.1190 0.15 1 196.0615 0.01 0 197.1028 0.34 3 197.5328 0.01 0 197.9570 0.01 0 199.0993 0.07 1 200.0929 0.01 0 201.0893 0.14 1 203.1037 0.01 0 203.5134 0.01 0 204.0774 0.01 0 204.2106 0.01 0 205.1082 0.03 0 205.7344 0.01 0 206.5753 0.01 0 207.1137 0.10 1 208.1369 0.01 0 209.0831 0.12 1 210.0774 0.01 0 211.1085 0.54 5 213.0972 0.04 0 213.6075 0.01 0 214.0817 0.01 0 215.8728 0.01 0 217.5305 0.02 0 219.1761 0.05 0 220.2260 0.01 0 220.7143 0.01 0 221.1892 2.62 26 221.7215 0.01 0 222.2353 0.01 0 223.1997 0.60 6 223.4706 0.04 0 225.1983 0.02 0 225.3613 0.01 0 226.2942 0.01 0 227.2011 0.04 0 227.5583 0.01 0 229.3013 0.01 0 231.2794 0.01 0 233.2321 0.03 0 233.9826 0.01 0 234.2706 0.01 0 235.2630 0.62 6 236.1132 0.02 0 236.2749 0.01 0 237.2466 3.54 35 237.7489 0.02 0 237.9461 0.02 0 238.3128 0.02 0 239.2519 0.09 1 239.5663 0.01 0 240.1565 0.02 0 241.1857 0.01 0 241.7445 0.01 0 242.1674 0.01 0 243.4078 0.01 0 245.2117 0.02 0 245.4796 0.01 0 247.2047 0.12 1 248.1647 0.01 0 248.6932 0.01 0 249.1737 0.95 9 249.6070 0.01 0 250.2343 0.02 0 251.1492 1.30 13 252.1864 0.01 0 253.1345 0.06 1 253.6490 0.01 0 254.1375 0.22 2 255.1895 0.01 0 255.9978 0.01 0 257.1000 0.02 0 257.3371 0.01 0 257.6283 0.01 0 257.8283 0.01 0 258.1525 0.01 0 258.4395 0.01 0 258.7915 0.01 0 259.2178 0.01 0 260.3069 0.01 0 261.2103 0.07 1 262.0416 0.01 0 262.2158 0.01 0 262.5744 0.01 0 263.1901 0.75 7 263.6181 0.01 0 264.1696 0.01 0 264.6721 0.01 0 265.1874 0.98 10 265.6992 0.01 0 265.9091 0.01 0 266.2314 0.02 0 266.3871 0.01 0 266.6122 0.01 0 267.2198 0.15 1 267.5566 0.02 0 267.8528 0.01 0 268.0839 0.04 0 268.3361 0.02 0 268.7271 0.03 0 269.1850 0.05 0 269.5409 0.02 0 269.9052 0.01 0 270.1447 0.02 0 270.5260 0.02 0 270.9705 0.04 0 271.7094 0.04 0 272.3987 0.03 0 272.8610 0.02 0 273.2399 0.03 0 273.6710 0.03 0 274.0187 0.02 0 274.4786 0.02 0 274.6575 0.03 0 274.8246 0.02 0 275.2752 0.21 2 275.9149 0.01 0 276.1454 0.02 0 276.3159 0.02 0 276.5277 0.02 0 277.2452 9.88 99 278.2321 0.57 6 278.6829 0.03 0 279.2131 1.98 20 279.6319 0.02 0 279.9807 0.02 0 280.5819 0.01 0 281.1772 0.11 1 281.4753 0.02 0 281.8405 0.01 0 282.0521 0.02 0 282.2569 0.03 0 282.5091 0.01 0 282.8189 0.01 0 283.1617 0.02 0 283.9557 0.02 0 284.1792 0.01 0 284.6567 0.01 0 285.4720 0.02 0 285.9241 0.02 0 289.9798 1.84 18 293.3170 89.09 890 294.2996 0.36 4 294.7903 0.11 1 295.2420 0.12 1 295.6583 0.01 0 295.8859 0.01 0 296.2175 0.01 0 296.5340 0.02 0 301.4054 0.01 0 302.6803 0.08 1 311.2696 99.97 999 312.3835 0.68 7 312.6895 0.30 3 313.1626 0.17 2 313.5332 0.04 0 314.2459 0.05 0 314.6107 0.02 0 314.9047 0.01 0 315.2181 0.01 0 315.9073 0.01 0 316.3875 0.01 0 //