ACCESSION: MSBNK-RIKEN_IMS-LQA00238
RECORD_TITLE: PE(18:0/5,6-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$NAME: PE(18:0/5,6-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₈NO₉P
CH$EXACT_MASS: 783.541417
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H78NO9P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-30-32-41-40(53-41)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14,20,22,26,28,39-41H,3-11,13,15-19,21,23-25,27,29-38,44H2,1-2H3,(H,47,48)/b14-12-,22-20-,28-26-
CH$LINK: INCHIKEY HQMYOTCTIJQSEE-TUIFFQSSSA-N
CH$LINK: PUBCHEM CID:134736195

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$FOCUSED_ION: PRECURSOR_M/Z 782.5341436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0142100900-41c2e87a9ebd2f28f79b
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
  83.05169 31 81
  97.241 20 52
  99.04134 20 52
  99.05258 20 52
  137.1345 41 107
  140.0079 20 52
  140.0096 20 52
  140.0129 20 52
  163.1508 20 52
  177.1672 20 52
  191.1677 20 52
  191.1696 31 81
  191.1716 31 81
  191.1735 31 81
  191.1755 20 52
  191.1774 51 133
  191.1794 41 107
  191.1813 92 241
  191.1833 51 133
  191.1872 20 52
  191.1891 20 52
  196.0265 20 52
  196.0305 41 107
  196.0403 31 81
  219.171 31 81
  219.1752 20 52
  253.2064 20 52
  253.2132 20 52
  253.2177 51 133
  257.2413 20 52
  275.2261 20 52
  275.2331 20 52
  281.2346 20 52
  281.2369 20 52
  281.244 20 52
  283.2281 21 55
  283.2376 31 81
  283.24 21 55
  283.2423 41 107
  283.2447 41 107
  283.2471 51 133
  283.2495 93 243
  283.2518 103 269
  283.2542 123 322
  283.2566 217 567
  283.2589 289 756
  283.2613 342 894
  283.2637 238 622
  283.2661 236 617
  283.2685 227 594
  283.2708 144 377
  283.2732 175 458
  283.2756 134 350
  283.278 83 217
  283.2803 51 133
  283.2827 41 107
  283.2851 20 52
  283.2874 21 55
  283.2922 20 52
  297.2459 20 52
  301.1998 20 52
  301.2072 20 52
  301.2096 20 52
  301.2121 20 52
  301.2219 20 52
  301.2243 20 52
  301.2292 51 133
  319.1973 31 81
  319.2023 20 52
  319.2048 20 52
  319.2099 51 133
  319.2124 71 186
  319.2149 41 107
  319.2174 92 241
  319.22 112 293
  319.2225 112 293
  319.225 153 400
  319.2275 194 507
  319.23 122 319
  319.2326 133 348
  319.2351 102 267
  319.2376 133 348
  319.2401 20 52
  319.2426 102 267
  319.2452 71 186
  319.2477 31 81
  319.2502 20 52
  337.2996 20 52
  462.2916 20 52
  462.2947 31 81
  480.2866 20 52
  480.2896 41 107
  480.2958 31 81
  480.2989 71 186
  480.302 31 81
  480.3051 82 214
  480.3082 102 267
  480.3113 92 241
  480.3144 51 133
  480.3175 31 81
  480.3206 31 81
  480.3237 51 133
  480.3268 31 81
  480.3299 31 81
  480.3329 20 52
  498.2565 20 52
  516.2647 20 52
  700.481 20 52
  700.4885 20 52
  700.4997 31 81
  700.5034 20 52
  714.5058 20 52
  716.525 21 55
  780.0568 20 52
  780.0765 20 52
  780.0883 31 81
  782.4428 20 52
  782.4665 20 52
  782.4705 62 162
  782.4783 31 81
  782.4823 21 55
  782.4902 51 133
  782.4941 42 110
  782.498 41 107
  782.502 63 165
  782.5059 115 301
  782.5099 178 466
  782.5139 168 439
  782.5178 232 607
  782.5217 243 635
  782.5257 138 361
  782.5296 319 834
  782.5336 327 855
  782.5375 309 808
  782.5415 308 805
  782.5454 329 860
  782.5494 382 999
  782.5533 340 889
  782.5573 297 777
  782.5612 213 557
  782.5652 266 696
  782.5691 159 416
  782.5731 138 361
  782.577 149 390
  782.5809 53 139
  782.5849 84 220
  782.5889 53 139
  782.5967 42 110
  782.6007 31 81
  782.6046 31 81
  782.6086 20 52
  782.6283 31 81
  783.5167 20 52
  783.5206 20 52
  783.5364 20 52
//