ACCESSION: MSBNK-RIKEN_IMS-LQA00264
RECORD_TITLE: PE(18:1/8,9-EET); LC-ESI-QTOF; MS2
DATE: 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$NAME: PE(18:1/8,9-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 782.055
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H76NO9P/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/h12,15-16,19,23,25,27-28,39-41H,3-11,13-14,17-18,20-22,24,26,29-38,44H2,1-2H3,(H,47,48)/b16-15-,19-12-,27-23-,28-25-
CH$LINK: INCHIKEY IDHMBNBHODEFBY-PEWLDHNQSA-N
CH$LINK: PUBCHEM CID:134737540

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$FOCUSED_ION: PRECURSOR_M/Z 780.5184935
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0164100900-c94464c87c7c13333a7b
PK$NUM_PEAK: 353
PK$PEAK: m/z int. rel.int.
  78.96141 31 22
  78.96266 20 14
  78.96391 31 22
  123.0734 20 14
  123.0765 20 14
  123.0781 31 22
  123.0812 41 29
  123.0827 20 14
  123.0843 20 14
  123.0859 20 14
  127.067 31 22
  127.0686 20 14
  127.0702 20 14
  127.0718 20 14
  127.0734 51 36
  127.075 31 22
  127.0766 71 50
  127.0782 51 36
  127.0798 71 50
  127.0814 51 36
  127.0829 31 22
  137.1294 20 14
  139.0727 31 22
  139.0744 20 14
  139.0777 31 22
  140.0044 41 29
  140.0061 20 14
  140.0078 41 29
  140.0094 31 22
  140.0128 82 58
  140.0145 41 29
  140.0161 20 14
  140.0178 51 36
  151.1394 20 14
  151.1429 20 14
  151.1481 41 29
  151.1498 31 22
  151.1515 31 22
  151.155 31 22
  151.1567 20 14
  152.9942 20 14
  152.9959 20 14
  152.9977 20 14
  155.0552 20 14
  155.064 20 14
  155.0658 41 29
  155.0675 41 29
  155.0693 82 58
  155.071 61 43
  155.0728 71 50
  155.0745 51 36
  155.0763 31 22
  155.078 20 14
  163.147 31 22
  163.1488 31 22
  163.1506 20 14
  167.0612 31 22
  167.063 20 14
  167.0667 20 14
  167.0685 51 36
  167.0703 31 22
  167.0721 41 29
  167.074 31 22
  167.0758 31 22
  167.0776 31 22
  177.1671 20 14
  178.0264 20 14
  179.1313 20 14
  179.137 31 22
  179.1407 31 22
  179.1445 71 50
  179.1464 51 36
  179.1483 61 43
  179.1521 31 22
  191.1422 20 14
  192.152 20 14
  196.0244 31 22
  196.0284 20 14
  196.0303 51 36
  196.0323 61 43
  196.0343 41 29
  196.0363 112 79
  196.0382 112 79
  196.0402 71 50
  196.0422 51 36
  196.0442 31 22
  196.0461 51 36
  196.0481 20 14
  196.0521 20 14
  201.2323 20 14
  203.1765 31 22
  203.1785 71 50
  203.1805 31 22
  203.1846 20 14
  203.1866 31 22
  203.1906 20 14
  214.0335 20 14
  214.0521 20 14
  219.1771 20 14
  219.2085 20 14
  221.1913 20 14
  227.1932 20 14
  229.1946 20 14
  243.1905 20 14
  253.2041 20 14
  253.2063 20 14
  253.2108 20 14
  253.2153 51 36
  253.222 20 14
  253.2243 31 22
  257.2118 31 22
  257.214 51 36
  257.2163 51 36
  257.2185 51 36
  257.2208 82 58
  257.2231 92 65
  257.2253 61 43
  257.2276 82 58
  257.2299 143 101
  257.2321 153 108
  257.2344 92 65
  257.2367 61 43
  257.2389 71 50
  257.2412 41 29
  257.2434 41 29
  263.1999 20 14
  275.1932 20 14
  275.2237 31 22
  275.226 20 14
  275.2283 20 14
  275.2307 31 22
  275.233 20 14
  275.2354 61 43
  275.2377 31 22
  275.2401 20 14
  275.2424 20 14
  275.2447 41 29
  275.2471 20 14
  275.2494 20 14
  276.644 21 15
  280.3644 42 30
  280.3762 21 15
  280.3786 32 23
  280.388 21 15
  280.5204 22 16
  281.1801 21 15
  281.2179 21 15
  281.2203 21 15
  281.2227 43 30
  281.225 21 15
  281.2274 144 102
  281.2298 230 162
  281.2321 212 150
  281.2345 277 196
  281.2368 526 371
  281.2392 784 554
  281.2416 917 647
  281.244 910 642
  281.2463 1253 885
  281.2487 1392 983
  281.251 1115 787
  281.2534 1161 820
  281.2558 1197 845
  281.2581 540 381
  281.2605 475 335
  281.2629 281 198
  281.2653 213 150
  281.2676 113 80
  281.27 135 95
  281.2723 114 80
  281.2747 45 32
  281.2818 23 16
  281.2889 22 16
  281.9353 11 8
  282.2458 20 14
  282.2576 11 8
  283.209 11 8
  301.1997 31 22
  301.2022 20 14
  301.2047 71 50
  301.2071 92 65
  301.2096 133 94
  301.212 133 94
  301.2144 194 137
  301.2169 112 79
  301.2193 122 86
  301.2218 31 22
  301.2242 71 50
  301.2267 71 50
  301.2291 102 72
  301.2316 31 22
  301.234 41 29
  301.2365 20 14
  301.2438 20 14
  301.2487 20 14
  318.2375 42 30
  318.24 21 15
  318.2702 21 15
  319.0132 21 15
  319.1821 21 15
  319.1897 42 30
  319.1947 11 8
  319.1997 42 30
  319.2023 87 61
  319.2048 66 47
  319.2073 76 54
  319.2098 131 92
  319.2123 314 222
  319.2149 458 323
  319.2174 524 370
  319.2199 780 551
  319.2224 790 558
  319.2249 734 518
  319.2275 853 602
  319.23 821 580
  319.2325 656 463
  319.235 713 503
  319.2375 580 409
  319.2401 438 309
  319.2426 328 232
  319.2451 186 131
  319.2477 99 70
  319.2502 110 78
  319.2527 66 47
  319.2552 77 54
  319.2577 44 31
  319.2603 44 31
  319.2628 11 8
  319.2678 11 8
  320.2316 20 14
  320.2417 20 14
  320.2468 20 14
  320.6812 11 8
  320.8252 11 8
  323.7458 11 8
  391.2179 20 14
  417.2396 20 14
  460.2401 20 14
  460.2553 31 22
  460.2614 20 14
  460.2644 20 14
  460.2674 20 14
  460.2704 20 14
  460.2734 20 14
  460.2765 31 22
  460.2795 31 22
  460.2825 31 22
  460.2856 41 29
  460.2886 51 36
  460.2916 71 50
  460.2946 20 14
  460.2977 31 22
  460.3007 41 29
  461.3123 21 15
  477.3905 31 22
  478.2171 21 15
  478.2603 41 29
  478.2665 41 29
  478.2696 155 109
  478.2726 62 44
  478.2757 94 66
  478.2788 135 95
  478.2819 229 162
  478.285 229 162
  478.2881 333 235
  478.2912 303 214
  478.2943 241 170
  478.2973 177 125
  478.3004 251 177
  478.3035 208 147
  478.3066 230 162
  478.3097 199 140
  478.3128 167 118
  478.3159 114 80
  478.3189 83 59
  478.322 83 59
  478.3251 41 29
  478.3282 52 37
  478.3313 20 14
  498.2566 20 14
  498.2598 20 14
  498.2692 20 14
  498.2724 20 14
  498.2755 20 14
  498.2787 20 14
  498.2818 20 14
  516.268 20 14
  516.3001 20 14
  617.4201 20 14
  643.4651 20 14
  688.4639 20 14
  688.5009 20 14
  688.5046 20 14
  688.512 20 14
  777.7457 20 14
  778.0409 20 14
  778.0448 20 14
  778.0566 20 14
  778.0723 20 14
  780.3922 20 14
  780.4435 31 22
  780.4474 42 30
  780.4514 20 14
  780.4553 20 14
  780.4592 11 8
  780.4632 22 16
  780.4672 54 38
  780.4711 122 86
  780.475 113 80
  780.4789 243 172
  780.4829 233 164
  780.4868 311 220
  780.4908 328 232
  780.4948 538 380
  780.4987 506 357
  780.5026 740 522
  780.5065 687 485
  780.5105 1091 770
  780.5145 1035 731
  780.5184 1330 939
  780.5223 1286 908
  780.5262 1415 999
  780.5302 1286 908
  780.5342 1142 806
  780.5381 1271 897
  780.5421 1010 713
  780.546 1092 771
  780.5499 896 633
  780.5538 630 445
  780.5578 515 364
  780.5618 455 321
  780.5657 312 220
  780.5696 156 110
  780.5735 230 162
  780.5775 120 85
  780.5814 60 42
  780.5854 70 49
  780.5894 47 33
  780.5933 24 17
  780.5972 12 8
  780.6051 22 16
  780.6091 22 16
  781.4805 22 16
  781.4923 21 15
  781.4963 20 14
  781.52 20 14
  781.5239 41 29
  781.5278 20 14
  781.5357 51 36
  781.5397 41 29
  781.5555 31 22
  781.5712 20 14
  781.5752 20 14
//