ACCESSION: MSBNK-RIKEN_IMS-LQA00253
RECORD_TITLE: PE(18:1/14,15-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$NAME: PE(18:1/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-30-26-23-20-17-16-18-21-24-28-32-41-40(53-41)31-27-6-4-2/h12-13,16,18,20,23-24,28,39-41H,3-11,14-15,17,19,21-22,25-27,29-38,44H2,1-2H3,(H,47,48)/b13-12-,18-16-,23-20-,28-24-
CH$LINK: INCHIKEY CQZVAOMHRXGKDD-UYPYRLHISA-N
CH$LINK: PUBCHEM CID:134724893

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$SPLASH: splash10-001i-0054000900-722d9f101efed9a14453
PK$NUM_PEAK: 214
PK$PEAK: m/z int. rel.int.
  78.95642 20 34
  113.0925 20 34
  113.097 20 34
  113.0985 31 52
  121.1027 20 34
  139.1241 20 34
  140.0093 20 34
  140.0126 20 34
  140.0143 41 69
  140.0176 20 34
  151.1444 20 34
  152.9957 20 34
  161.1489 20 34
  175.1443 31 52
  175.1461 20 34
  175.148 20 34
  175.1499 20 34
  175.1517 20 34
  175.1555 20 34
  193.121 31 52
  196.0339 41 69
  196.0359 31 52
  196.0418 31 52
  196.0438 51 85
  203.1801 20 34
  203.1821 20 34
  203.1842 20 34
  205.9813 20 34
  207.129 20 34
  219.1286 20 34
  219.1307 51 85
  219.1328 61 102
  219.1349 92 154
  219.1391 82 137
  219.1412 61 102
  219.1432 41 69
  219.1453 31 52
  219.1495 20 34
  253.208 31 52
  253.2102 31 52
  253.2169 20 34
  253.2214 20 34
  253.2282 20 34
  257.2157 20 34
  257.2202 61 102
  257.2225 92 154
  257.2247 41 69
  257.227 92 154
  257.2292 82 137
  257.2315 71 119
  257.2338 20 34
  257.2361 41 69
  275.2393 20 34
  275.244 31 52
  279.2402 20 34
  280.0212 20 34
  280.033 21 35
  280.3684 21 35
  280.4086 21 35
  280.9168 21 35
  281.2196 21 35
  281.2243 51 85
  281.2267 21 35
  281.229 83 139
  281.2314 83 139
  281.2338 94 158
  281.2361 136 228
  281.2385 218 365
  281.2409 253 424
  281.2432 369 619
  281.2456 492 825
  281.248 398 667
  281.2503 420 704
  281.2527 452 758
  281.2551 377 632
  281.2574 104 174
  281.2598 189 317
  281.2621 94 158
  281.2645 115 193
  281.2669 31 52
  281.2693 21 35
  281.2716 31 52
  281.274 11 18
  281.2764 42 70
  281.2811 31 52
  281.6243 11 18
  282.2522 20 34
  283.2059 20 34
  301.1965 20 34
  301.2014 20 34
  301.2039 51 85
  301.2063 20 34
  301.2087 51 85
  301.2112 71 119
  301.2137 112 188
  301.2161 92 154
  301.2185 82 137
  301.221 163 273
  301.2234 92 154
  301.2259 41 69
  301.2283 51 85
  301.2308 41 69
  301.2332 20 34
  301.2651 21 35
  303.1218 21 35
  317.1678 21 35
  318.2316 42 70
  319.1938 20 34
  319.2039 63 106
  319.2064 73 122
  319.209 94 158
  319.2115 116 194
  319.214 114 191
  319.2165 220 369
  319.219 274 459
  319.2216 304 510
  319.2241 253 424
  319.2266 347 582
  319.2291 326 546
  319.2316 303 508
  319.2342 377 632
  319.2367 200 335
  319.2392 262 439
  319.2417 126 211
  319.2442 54 91
  319.2468 73 122
  319.2493 21 35
  319.2543 32 54
  319.2568 31 52
  391.2251 20 34
  417.2383 20 34
  417.2411 20 34
  417.2469 20 34
  417.2527 31 52
  460.2841 20 34
  460.2901 20 34
  478.2556 20 34
  478.2649 20 34
  478.2711 20 34
  478.2772 31 52
  478.2803 51 85
  478.2834 82 137
  478.2865 41 69
  478.2896 31 52
  478.2927 102 171
  478.2957 102 171
  478.2988 102 171
  478.3019 61 102
  478.305 71 119
  478.3081 51 85
  478.3112 20 34
  478.3174 20 34
  478.3204 51 85
  478.3235 20 34
  498.2644 20 34
  516.231 31 52
  544.2614 20 34
  544.2646 20 34
  544.2712 31 52
  544.291 20 34
  693.4423 31 52
  693.4571 20 34
  693.4608 20 34
  762.5229 20 34
  778.0536 20 34
  778.0851 20 34
  778.0969 20 34
  780.4168 20 34
  780.4365 20 34
  780.4404 20 34
  780.4444 20 34
  780.4483 51 85
  780.4523 41 69
  780.4562 72 121
  780.4601 42 70
  780.4641 114 191
  780.468 182 305
  780.472 188 315
  780.476 172 288
  780.4799 120 201
  780.4838 174 292
  780.4877 154 258
  780.4917 241 404
  780.4957 274 459
  780.4996 397 665
  780.5035 352 590
  780.5074 495 830
  780.5114 583 977
  780.5153 508 851
  780.5193 498 835
  780.5233 596 999
  780.5272 507 850
  780.5311 488 818
  780.535 552 925
  780.539 453 759
  780.543 329 551
  780.5469 450 754
  780.5508 340 570
  780.5547 253 424
  780.5587 175 293
  780.5626 164 275
  780.5666 132 221
  780.5706 124 208
  780.5745 32 54
  780.5784 32 54
  780.5823 66 111
  780.5863 21 35
  780.5902 22 37
  780.5942 20 34
  780.5981 25 42
  781.438 11 18
  781.4775 31 52
  781.513 31 52
  781.5287 41 69
//