ACCESSION: MSBNK-RIKEN_IMS-LQA00240
RECORD_TITLE: PE(18:0/8,9-EET); LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2017.09.05)
AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COMMENT: RIKEN oxidized phospholipids

CH$NAME: PE(18:0/8,9-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₈NO₉P
CH$EXACT_MASS: 783.541417
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H78NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-30-26-25-28-32-41-40(53-41)31-27-23-21-19-12-10-8-6-4-2/h12,19,23,25,27-28,39-41H,3-11,13-18,20-22,24,26,29-38,44H2,1-2H3,(H,47,48)/b19-12-,27-23-,28-25-
CH$LINK: INCHIKEY FECQXOGUHNCXNY-YAQZKPSTSA-N
CH$LINK: PUBCHEM CID:134729133

AC$INSTRUMENT: Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um), Sciex TripleTOF5600
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30-50

MS$FOCUSED_ION: PRECURSOR_M/Z 782.5341436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0164100900-1502801a7beb6ea8f4c6
PK$NUM_PEAK: 322
PK$PEAK: m/z int. rel.int.
  78.95668 20 15
  78.95793 31 24
  78.95918 20 15
  78.96044 20 15
  78.96169 20 15
  123.0736 20 15
  123.0783 41 31
  123.0815 20 15
  123.083 71 54
  123.0862 31 24
  123.0909 20 15
  127.0705 31 24
  127.0737 41 31
  127.0753 31 24
  127.0769 31 24
  127.0785 20 15
  127.08 31 24
  127.0816 41 31
  127.0832 20 15
  127.088 20 15
  139.0813 20 15
  140.008 51 39
  140.0097 20 15
  140.0114 61 46
  140.013 41 31
  140.0164 20 15
  140.0181 20 15
  140.0197 31 24
  151.1379 20 15
  151.1449 31 24
  151.1466 41 31
  151.1483 41 31
  151.1535 20 15
  155.0643 20 15
  155.066 41 31
  155.0678 31 24
  155.0695 41 31
  155.0713 31 24
  155.073 31 24
  155.0748 82 62
  155.0766 20 15
  155.0783 31 24
  155.0836 31 24
  163.1437 20 15
  163.1563 20 15
  167.0614 20 15
  167.0669 41 31
  167.0688 20 15
  167.0706 71 54
  167.0724 82 62
  167.0742 61 46
  167.076 20 15
  179.1296 20 15
  179.1334 31 24
  179.1353 20 15
  179.1391 41 31
  179.141 41 31
  179.1429 41 31
  179.1447 31 24
  179.1466 41 31
  192.1561 20 15
  196.0226 20 15
  196.0246 20 15
  196.0266 20 15
  196.0286 41 31
  196.0305 20 15
  196.0345 51 39
  196.0365 133 101
  196.0384 20 15
  196.0404 20 15
  196.0464 20 15
  196.0483 20 15
  196.0503 20 15
  196.0523 20 15
  203.1707 20 15
  203.1808 31 24
  203.1828 20 15
  203.1868 20 15
  214.0419 20 15
  214.0461 31 24
  221.1977 20 15
  227.1997 20 15
  227.2019 31 24
  227.204 20 15
  253.211 31 24
  253.2177 31 24
  253.2222 20 15
  253.2244 20 15
  253.2289 20 15
  255.2199 20 15
  255.2267 20 15
  255.2379 20 15
  255.2424 20 15
  257.2074 20 15
  257.2142 31 24
  257.2164 61 46
  257.2187 71 54
  257.2209 61 46
  257.2232 61 46
  257.2255 92 70
  257.2278 92 70
  257.23 112 85
  257.2323 92 70
  257.2345 92 70
  257.2368 41 31
  257.2391 31 24
  257.2413 41 31
  257.2458 20 15
  267.2258 20 15
  267.2281 20 15
  267.2327 31 24
  267.2465 20 15
  275.2308 20 15
  275.2332 20 15
  275.2355 31 24
  275.2378 31 24
  275.2402 51 39
  275.2425 31 24
  275.2448 31 24
  275.2472 20 15
  282.3763 20 15
  282.4 21 16
  282.6988 21 16
  282.7771 21 16
  282.7795 21 16
  283.1118 21 16
  283.1996 31 24
  283.2352 20 15
  283.2376 11 8
  283.24 21 16
  283.2423 54 41
  283.2447 109 83
  283.2471 184 140
  283.2495 218 165
  283.2518 308 234
  283.2542 693 526
  283.2566 704 534
  283.259 594 451
  283.2614 1059 803
  283.2637 883 670
  283.2661 922 699
  283.2685 902 684
  283.2708 760 576
  283.2732 738 560
  283.2756 496 376
  283.278 209 159
  283.2803 188 143
  283.2827 176 134
  283.2851 109 83
  283.2874 110 83
  283.2898 43 33
  283.2922 22 17
  283.2946 33 25
  283.297 11 8
  283.2993 33 25
  283.6604 11 8
  284.2596 22 17
  284.262 20 15
  284.2691 20 15
  287.5854 11 8
  291.2364 20 15
  301.1998 41 31
  301.2023 61 46
  301.2047 31 24
  301.2072 51 39
  301.2096 82 62
  301.2121 51 39
  301.2145 82 62
  301.217 122 93
  301.2194 61 46
  301.2219 133 101
  301.2243 71 54
  301.2268 82 62
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  301.2317 51 39
  301.2366 20 15
  301.239 63 48
  303.2357 21 16
  318.2325 21 16
  318.2954 21 16
  319.1166 21 16
  319.1897 21 16
  319.1973 41 31
  319.2023 11 8
  319.2048 63 48
  319.2074 65 49
  319.2099 222 168
  319.2124 204 155
  319.2149 441 335
  319.2174 333 253
  319.22 486 369
  319.2225 454 344
  319.225 714 542
  319.2275 693 526
  319.23 529 401
  319.2326 583 442
  319.2351 595 451
  319.2376 498 378
  319.2401 323 245
  319.2426 206 156
  319.2452 183 139
  319.2477 119 90
  319.2502 44 33
  319.2527 97 74
  319.2552 55 42
  319.2603 31 24
  319.2628 11 8
  320.219 21 16
  320.2241 31 24
  320.2266 41 31
  320.2342 20 15
  320.2796 11 8
  462.2733 20 15
  462.2915 20 15
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  462.2976 31 24
  462.3006 31 24
  462.3036 51 39
  462.3249 20 15
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  480.2772 20 15
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  480.2833 61 46
  480.2864 51 39
  480.2895 62 47
  480.2926 72 55
  480.2957 123 93
  480.2988 165 125
  480.3019 154 117
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  480.3143 195 148
  480.3174 288 218
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  480.3297 92 70
  480.3328 41 31
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  498.2658 20 15
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  516.2581 20 15
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  782.4937 132 100
  782.4977 98 74
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  782.5056 329 250
  782.5095 468 355
  782.5134 530 402
  782.5174 674 511
  782.5214 700 531
  782.5253 782 593
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  782.5411 1317 999
  782.545 1120 850
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  782.5569 933 708
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  782.5884 127 96
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  783.5637 61 46
  783.5676 20 15
  783.5795 20 15
//