ACCESSION: MSBNK-RIKEN_IMS-LQA00007
RECORD_TITLE: PC(14:0/14,15-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$NAME: PC(14:0/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₆NO₉P
CH$EXACT_MASS: 770.044
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-10-11-12-13-14-18-21-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-22-19-16-15-17-20-23-27-31-40-39(52-40)30-26-9-7-2/h15,17,19,22-23,27,38-40H,6-14,16,18,20-21,24-26,28-37H2,1-5H3/b17-15-,22-19-,27-23-
CH$LINK: INCHIKEY XPVWOPIANVQRMU-BPLRDOAPSA-N
CH$LINK: PUBCHEM CID:134779388

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$FOCUSED_ION: PRECURSOR_M/Z 828.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0032000900-9db05f379cb4acac5891
PK$NUM_PEAK: 269
PK$PEAK: m/z int. rel.int.
  121.0985 4 15
  121.1001 4 15
  121.1032 4 15
  121.1094 4 15
  168.0349 4 15
  168.0385 4 15
  168.0422 8 31
  168.044 8 31
  168.0458 4 15
  175.1372 4 15
  175.1391 4 15
  175.1447 4 15
  175.1484 6 23
  175.1503 10 39
  175.1522 10 39
  205.1219 4 15
  207.1396 6 23
  219.1227 4 15
  219.129 6 23
  219.1311 16 62
  219.1331 16 62
  219.1352 18 69
  219.1373 22 85
  219.1394 16 62
  219.1415 14 54
  219.1436 4 15
  219.1457 8 31
  219.1478 8 31
  219.1499 4 15
  219.154 4 15
  219.1749 4 15
  224.0585 6 23
  224.0606 8 31
  224.0711 6 23
  227.1781 6 23
  227.1845 10 39
  227.1866 12 46
  227.1888 14 54
  227.1909 43 166
  227.193 57 220
  227.1951 65 251
  227.1973 75 289
  227.1994 94 363
  227.2015 75 289
  227.2036 73 282
  227.2058 63 243
  227.2079 47 181
  227.21 37 143
  227.2121 12 46
  227.2143 10 39
  227.2164 18 69
  227.2185 10 39
  227.2249 6 23
  253.2194 6 23
  255.2239 4 15
  255.2262 4 15
  255.2307 6 23
  257.2091 4 15
  257.2137 6 23
  257.2159 6 23
  257.2204 4 15
  257.225 8 31
  257.2272 6 23
  257.2295 16 62
  257.2318 8 31
  257.234 8 31
  257.2363 8 31
  257.2431 4 15
  265.1671 6 23
  265.1718 4 15
  265.174 6 23
  265.1809 4 15
  265.1832 8 31
  265.1947 4 15
  265.2016 4 15
  275.2255 4 15
  275.2372 4 15
  275.2396 4 15
  275.2442 4 15
  275.2466 4 15
  281.2292 4 15
  281.2316 10 39
  281.2339 16 62
  281.2363 8 31
  281.2387 20 77
  281.2411 37 143
  281.2434 18 69
  281.2458 22 85
  281.2481 29 112
  281.2505 29 112
  281.2529 39 150
  281.2552 24 93
  281.2576 24 93
  281.26 31 120
  281.2623 14 54
  281.2647 8 31
  281.2718 4 15
  283.2488 4 15
  283.2749 4 15
  299.2652 4 15
  301.1991 8 31
  301.2015 4 15
  301.204 14 54
  301.2064 20 77
  301.2089 14 54
  301.2113 12 46
  301.2137 10 39
  301.2162 29 112
  301.2187 18 69
  301.2211 18 69
  301.2236 18 69
  301.226 20 77
  301.2285 10 39
  301.2309 6 23
  301.2333 10 39
  301.2383 4 15
  301.2432 4 15
  319.1989 6 23
  319.2014 4 15
  319.204 12 46
  319.2065 10 39
  319.209 12 46
  319.2115 24 93
  319.2141 33 127
  319.2166 63 243
  319.2191 53 204
  319.2216 69 266
  319.2242 73 282
  319.2267 67 258
  319.2292 80 309
  319.2317 78 301
  319.2342 75 289
  319.2367 61 235
  319.2393 49 189
  319.2418 31 120
  319.2443 27 104
  319.2468 18 69
  319.2493 8 31
  319.2519 4 15
  319.2544 4 15
  319.2594 4 15
  319.2645 4 15
  365.2613 4 15
  365.2639 4 15
  365.2774 6 23
  434.2598 6 23
  434.2627 4 15
  434.2656 6 23
  434.2686 8 31
  434.2745 4 15
  452.2427 4 15
  452.2577 8 31
  452.2607 4 15
  452.2637 12 46
  452.2667 10 39
  452.2697 4 15
  452.2727 16 62
  452.2757 20 77
  452.2787 12 46
  452.2817 20 77
  452.2847 29 112
  452.2877 14 54
  452.2907 18 69
  452.2937 10 39
  452.2967 10 39
  452.2997 10 39
  452.3027 4 15
  452.3057 6 23
  452.3087 4 15
  480.3186 6 23
  490.2524 4 15
  490.2836 4 15
  506.3338 4 15
  506.3434 4 15
  526.2842 4 15
  526.2971 6 23
  526.3004 4 15
  526.3036 4 15
  544.2968 4 15
  544.3034 4 15
  683.4268 4 15
  741.5116 4 15
  752.1268 4 15
  754.4232 4 15
  754.4271 4 15
  754.4309 4 15
  754.4348 4 15
  754.4426 24 93
  754.4464 12 46
  754.4503 39 150
  754.4542 27 104
  754.4581 39 150
  754.4619 58 224
  754.4658 70 270
  754.4697 99 382
  754.4736 151 582
  754.4774 167 644
  754.4813 155 598
  754.4852 170 656
  754.4891 231 891
  754.4929 259 999
  754.4968 167 644
  754.5007 192 741
  754.5046 198 764
  754.5084 194 748
  754.5123 210 810
  754.5162 214 825
  754.5201 208 802
  754.5239 159 613
  754.5278 150 579
  754.5317 132 509
  754.5356 109 420
  754.5394 83 320
  754.5433 74 285
  754.5472 69 266
  754.5511 35 135
  754.5549 33 127
  754.5588 20 77
  754.5627 16 62
  754.5666 10 39
  754.5704 10 39
  754.5743 12 46
  754.5782 6 23
  754.5821 4 15
  754.6635 4 15
  755.4777 4 15
  755.4893 4 15
  755.4932 4 15
  755.4971 10 39
  755.5087 4 15
  755.5126 4 15
  755.5165 4 15
  755.5242 8 31
  755.532 4 15
  769.4879 4 15
  769.4918 6 23
  828.4398 4 15
  828.4601 4 15
  828.4804 6 23
  828.4845 6 23
  828.4885 8 31
  828.4926 4 15
  828.4967 6 23
  828.5048 8 31
  828.5089 6 23
  828.5129 14 54
  828.517 12 46
  828.5211 14 54
  828.5251 14 54
  828.5292 18 69
  828.5332 10 39
  828.5373 18 69
  828.5413 20 77
  828.5454 20 77
  828.5495 29 112
  828.5535 29 112
  828.5576 16 62
  828.5616 27 104
  828.5657 27 104
  828.5698 18 69
  828.5739 10 39
  828.5779 16 62
  828.582 8 31
  828.586 12 46
  828.5901 14 54
  828.5942 14 54
  828.6063 8 31
  828.6104 4 15
  828.6144 4 15
//