ACCESSION: MSBNK-Kyoto_Univ-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 CID:5284420
CH$LINK: INCHIKEY WWBBEXJQOOTEIL-GDVMHIJESA-N
CH$LINK: COMPTOX DTXSID2020842

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
//