ACCESSION: MSBNK-RIKEN_IMS-LQA00187
RECORD_TITLE: PE(16:0/8,9-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$NAME: PE(16:0/8,9-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₄NO₉P
CH$EXACT_MASS: 755.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H74NO9P/c1-3-5-7-9-11-13-14-15-16-18-20-22-27-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-28-24-23-26-30-39-38(51-39)29-25-21-19-17-12-10-8-6-4-2/h12,17,21,23,25-26,37-39H,3-11,13-16,18-20,22,24,27-36,42H2,1-2H3,(H,45,46)/b17-12-,25-21-,26-23-
CH$LINK: INCHIKEY YOYIPDIQILBNBX-FXEOECEESA-N
CH$LINK: PUBCHEM CID:134782101

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$FOCUSED_ION: PRECURSOR_M/Z 754.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0zfr-0064100900-192b313656091d22ea51
PK$NUM_PEAK: 200
PK$PEAK: m/z int. rel.int.
  78.96036 31 53
  123.0798 20 34
  127.0736 20 34
  127.0752 31 53
  139.0746 20 34
  140.003 31 53
  140.008 31 53
  140.0097 20 34
  140.0147 20 34
  140.0163 31 53
  151.1431 20 34
  151.1483 20 34
  155.0695 20 34
  155.0712 20 34
  155.073 20 34
  155.0748 20 34
  163.14 20 34
  163.1454 31 53
  163.149 31 53
  163.1508 20 34
  167.0706 31 53
  167.0724 20 34
  167.0742 31 53
  179.1447 20 34
  179.1485 20 34
  196.0365 31 53
  196.0404 20 34
  196.0424 20 34
  196.0444 31 53
  196.0483 20 34
  203.1868 20 34
  219.215 20 34
  227.1913 20 34
  227.204 20 34
  227.2083 20 34
  234.1946 21 36
  243.1929 21 36
  254.4361 21 36
  254.4541 21 36
  254.4564 21 36
  254.4812 21 36
  255.2087 20 34
  255.211 31 53
  255.2132 31 53
  255.2155 62 106
  255.2177 115 197
  255.22 147 252
  255.2222 220 377
  255.2245 295 505
  255.2267 370 634
  255.229 414 709
  255.2312 541 927
  255.2335 351 601
  255.2357 403 691
  255.238 413 708
  255.2402 244 418
  255.2425 233 399
  255.2448 179 307
  255.247 85 146
  255.2493 148 254
  255.2515 95 163
  255.2538 42 72
  255.256 21 36
  255.2583 11 19
  255.2605 20 34
  255.2763 11 19
  256.2398 20 34
  257.2142 41 70
  257.2165 41 70
  257.2188 31 53
  257.221 20 34
  257.2255 51 87
  257.2278 31 53
  257.2301 61 105
  257.2346 20 34
  275.2332 20 34
  275.2356 31 53
  275.2379 20 34
  275.2426 20 34
  275.2449 20 34
  281.2347 31 53
  281.2371 20 34
  281.2394 20 34
  281.2441 51 87
  281.2489 31 53
  281.2513 31 53
  281.2536 31 53
  281.2583 41 70
  281.2607 31 53
  283.2519 20 34
  291.2244 20 34
  301.1975 31 53
  301.2 20 34
  301.2024 31 53
  301.2048 20 34
  301.2073 31 53
  301.2097 20 34
  301.2122 51 87
  301.2146 31 53
  301.2171 51 87
  301.2195 20 34
  301.222 20 34
  301.2244 41 70
  301.2269 20 34
  301.2293 51 87
  301.2318 31 53
  301.2367 21 36
  309.2829 21 36
  312.0982 21 36
  319.1974 31 53
  319.2025 72 123
  319.205 62 106
  319.2075 32 55
  319.21 83 142
  319.2125 114 195
  319.215 156 267
  319.2176 198 339
  319.2201 240 411
  319.2226 283 485
  319.2251 346 593
  319.2277 251 430
  319.2302 251 430
  319.2327 219 375
  319.2352 325 557
  319.2377 230 394
  319.2403 126 216
  319.2428 136 233
  319.2453 63 108
  319.2478 74 127
  319.2503 11 19
  319.2529 31 53
  319.2554 21 36
  391.2264 31 53
  434.2645 31 53
  434.2792 20 34
  452.2537 20 34
  452.2567 51 87
  452.2597 51 87
  452.2627 71 122
  452.2657 51 87
  452.2687 92 158
  452.2717 61 105
  452.2747 133 228
  452.2777 61 105
  452.2807 71 122
  452.2837 92 158
  452.2867 92 158
  452.2897 82 141
  452.2927 61 105
  452.2957 31 53
  452.2987 82 141
  452.3047 20 34
  452.3077 31 53
  498.2535 20 34
  498.2661 20 34
  662.4944 20 34
  752.1234 31 53
  754.4391 20 34
  754.4431 62 106
  754.4469 83 142
  754.4508 41 70
  754.4547 72 123
  754.4586 62 106
  754.4624 124 212
  754.4663 168 288
  754.4702 223 382
  754.4741 269 461
  754.4779 216 370
  754.4818 215 368
  754.4857 408 699
  754.4896 409 701
  754.4934 345 591
  754.4973 345 591
  754.5012 378 648
  754.5051 583 999
  754.5089 397 680
  754.5128 422 723
  754.5167 443 759
  754.5206 335 574
  754.5244 367 629
  754.5283 258 442
  754.5322 227 389
  754.5361 292 500
  754.5399 227 389
  754.5438 161 276
  754.5477 193 331
  754.5516 152 260
  754.5554 109 187
  754.5593 32 55
  754.5632 53 91
  754.5671 56 96
  754.5826 11 19
  755.0129 11 19
  755.4859 20 34
  755.4937 31 53
  755.5014 20 34
  755.5053 20 34
  755.5092 31 53
  755.5363 11 19
  755.5596 31 53
//