ACCESSION: MSBNK-RIKEN_IMS-LQA00224
RECORD_TITLE: PE(16:1e/7-HDoHE); 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$NAME: PE(16:1e/7-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₄NO₈P
CH$EXACT_MASS: 764.04
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-28-30-34-41(45)33-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,28-30,32-33,37,41-42,45H,3-5,7,9-11,13,15-17,19,21-23,25,27,31,34-36,38-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,20-18-,26-24-,30-28-,33-29+,37-32-
CH$LINK: INCHIKEY PZMCLXKKXRSFRS-UWWKQIJASA-N
CH$LINK: PUBCHEM CID:134759932

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$FOCUSED_ION: PRECURSOR_M/Z 762.5079288
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0042301900-4d9294b6068cdff8e586
PK$NUM_PEAK: 280
PK$PEAK: m/z int. rel.int.
  78.9576 20 26
  78.95885 41 53
  97.06412 20 26
  97.06551 31 40
  107.0884 20 26
  113.0595 20 26
  113.061 31 40
  113.0625 31 40
  113.07 31 40
  135.1209 20 26
  140.0076 31 40
  140.0093 20 26
  140.0109 31 40
  140.0126 31 40
  141.0463 31 40
  141.048 31 40
  141.0513 41 53
  141.053 31 40
  141.0547 71 92
  141.0563 71 92
  141.058 82 106
  141.0597 20 26
  141.0614 31 40
  149.1389 20 26
  149.1406 31 40
  180.0405 20 26
  180.0481 20 26
  189.1573 20 26
  189.167 41 53
  196.0379 61 79
  196.0399 31 40
  196.0439 20 26
  199.1717 20 26
  201.154 31 40
  201.156 82 106
  201.158 92 119
  201.16 82 106
  201.162 51 66
  201.164 71 92
  201.166 31 40
  201.17 82 106
  201.172 71 92
  201.174 20 26
  201.178 20 26
  227.18 31 40
  227.1843 20 26
  227.1886 20 26
  227.1907 41 53
  227.1928 71 92
  227.1949 51 66
  227.1971 143 185
  227.1992 31 40
  227.2013 82 106
  227.2034 71 92
  227.2056 31 40
  227.2077 92 119
  227.2098 61 79
  227.2119 31 40
  227.2183 20 26
  239.2281 20 26
  239.2303 20 26
  239.2325 31 40
  239.2368 20 26
  239.239 20 26
  239.2412 20 26
  239.2456 31 40
  239.2477 31 40
  245.1788 20 26
  245.1877 31 40
  245.1899 20 26
  245.1921 20 26
  245.2009 20 26
  253.1991 20 26
  253.2014 20 26
  253.2059 31 40
  253.2081 51 66
  253.2104 61 79
  253.2126 82 106
  253.2148 51 66
  253.2171 122 158
  253.2193 82 106
  253.2216 102 132
  253.2238 41 53
  253.2261 41 53
  253.2283 41 53
  253.2306 20 26
  253.2328 20 26
  255.2171 20 26
  255.2216 31 40
  255.2261 51 66
  255.2306 20 26
  255.2328 31 40
  255.2351 51 66
  255.2373 20 26
  255.2396 31 40
  255.2464 20 26
  279.2617 21 27
  281.2008 20 26
  281.2103 61 79
  281.2127 102 132
  281.215 82 106
  281.2174 61 79
  281.2198 184 238
  281.2221 174 225
  281.2245 133 172
  281.2269 82 106
  281.2292 155 201
  281.2316 235 304
  281.234 185 239
  281.2363 112 145
  281.2387 61 79
  281.2411 41 53
  281.2434 93 120
  281.2458 82 106
  281.2482 42 54
  281.2505 71 92
  281.2529 51 66
  281.2553 31 40
  281.2576 41 53
  281.26 20 26
  282.25 20 26
  299.2165 20 26
  299.2263 20 26
  299.2287 20 26
  299.2385 31 40
  301.2163 61 79
  301.2286 20 26
  301.231 20 26
  325.199 31 40
  325.2066 41 53
  325.2092 51 66
  325.2117 41 53
  325.2143 71 92
  325.2168 112 145
  325.2193 20 26
  325.2219 61 79
  325.227 31 40
  325.2397 20 26
  325.2473 20 26
  343.1991 20 26
  343.2043 20 26
  343.2069 31 40
  343.2095 20 26
  343.2121 41 53
  343.2148 143 185
  343.2173 92 119
  343.22 122 158
  343.2226 204 264
  343.2252 122 158
  343.2278 224 290
  343.2304 173 224
  343.233 92 119
  343.2357 173 224
  343.2383 133 172
  343.2409 102 132
  343.2435 41 53
  343.2487 31 40
  343.2513 61 79
  343.2592 20 26
  375.2226 20 26
  375.2362 20 26
  418.2394 20 26
  418.2423 20 26
  418.2538 31 40
  418.2567 51 66
  418.2596 71 92
  418.2625 61 79
  418.2682 31 40
  418.2711 61 79
  418.274 71 92
  418.2769 71 92
  418.2798 61 79
  418.2827 51 66
  418.2856 31 40
  418.2885 31 40
  418.2914 31 40
  418.2942 51 66
  424.6466 21 27
  436.2446 20 26
  436.2505 41 53
  436.2534 62 80
  436.2564 51 66
  436.2593 72 93
  436.2623 134 173
  436.2652 72 93
  436.2682 144 186
  436.2711 114 148
  436.274 247 320
  436.277 299 387
  436.2799 186 241
  436.2829 270 349
  436.2859 321 415
  436.2888 267 346
  436.2917 164 212
  436.2947 164 212
  436.2976 92 119
  436.3006 102 132
  436.3035 61 79
  436.3065 82 106
  436.3094 20 26
  436.3124 20 26
  438.2981 20 26
  462.312 20 26
  522.2697 20 26
  675.4922 20 26
  688.4474 20 26
  688.4511 20 26
  688.4548 20 26
  688.4586 20 26
  688.4622 41 53
  688.4659 41 53
  688.4697 92 119
  688.4733 51 66
  688.4771 61 79
  688.4807 31 40
  688.4844 61 79
  688.4882 51 66
  688.4918 82 106
  688.4955 61 79
  688.4993 51 66
  688.5029 112 145
  688.5067 61 79
  688.5104 51 66
  688.514 61 79
  688.5178 82 106
  688.5215 92 119
  688.5251 41 53
  688.5289 51 66
  688.5326 31 40
  688.5363 31 40
  688.54 20 26
  688.5437 41 53
  688.5622 20 26
  688.5659 51 66
  688.5696 20 26
  688.6288 21 27
  729.6437 21 27
  762.4383 20 26
  762.4422 31 40
  762.4578 93 120
  762.4617 32 41
  762.4656 32 41
  762.4695 53 69
  762.4733 198 256
  762.4772 199 258
  762.4811 296 383
  762.485 233 302
  762.489 335 434
  762.4929 447 578
  762.4967 480 621
  762.5006 546 707
  762.5045 537 695
  762.5084 583 754
  762.5123 754 976
  762.5162 739 956
  762.5201 772 999
  762.524 548 709
  762.5279 749 969
  762.5318 481 622
  762.5357 491 635
  762.5396 345 446
  762.5435 390 505
  762.5474 314 406
  762.5513 220 285
  762.5552 233 302
  762.5591 123 159
  762.563 89 115
  762.5668 22 28
  762.5707 78 101
  762.5746 45 58
  762.5786 21 27
  762.5825 11 14
  762.5864 38 49
  762.598 21 27
  763.4944 20 26
  763.5101 20 26
  763.5218 20 26
  763.5295 31 40
  763.5374 31 40
  763.5413 20 26
//