ACCESSION: MSBNK-RIKEN_IMS-LQA00377
RECORD_TITLE: PS(18:0/12-HETE); 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$NAME: PS(18:0/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₁₁P
CH$EXACT_MASS: 827.531247
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H78NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-22-26-30-34-42(47)53-36-40(37-54-57(51,52)55-38-41(45)44(49)50)56-43(48)35-31-27-23-20-19-21-25-29-33-39(46)32-28-24-10-8-6-4-2/h20-21,23-25,28-29,33,39-41,46H,3-19,22,26-27,30-32,34-38,45H2,1-2H3,(H,49,50)(H,51,52)/b23-20-,25-21-,28-24-,33-29+
CH$LINK: INCHIKEY LPXLOPOQEBMATM-RCVWLJBVSA-N
CH$LINK: PUBCHEM CID:134747542

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$FOCUSED_ION: PRECURSOR_M/Z 826.5239728
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001r-0060400970-2561740d783e816e5c79
PK$NUM_PEAK: 201
PK$PEAK: m/z int. rel.int.
  78.95898 31 65
  78.96149 31 65
  78.96651 20 42
  96.96836 20 42
  152.9854 20 42
  152.9871 31 65
  152.9889 31 65
  152.9906 82 172
  152.9924 41 86
  152.9941 41 86
  152.9959 112 236
  152.9976 102 215
  152.9993 92 193
  153.0011 20 42
  153.0028 41 86
  179.101 20 42
  179.1048 20 42
  179.1066 20 42
  257.2183 21 44
  280.2483 21 44
  282.3711 21 44
  282.3734 21 44
  282.3877 31 65
  283.2419 52 109
  283.2443 103 217
  283.2466 21 44
  283.249 73 154
  283.2514 125 263
  283.2538 168 353
  283.2561 190 400
  283.2585 421 885
  283.2609 242 509
  283.2632 475 999
  283.2656 432 909
  283.268 432 909
  283.2704 358 753
  283.2727 231 486
  283.2751 169 355
  283.2775 137 288
  283.2799 126 265
  283.2822 95 200
  283.2846 53 111
  283.287 21 44
  283.2894 32 67
  283.2941 20 42
  284.271 20 42
  284.2758 11 23
  288.5357 11 23
  301.2189 20 42
  319.2119 20 42
  319.2144 20 42
  319.2169 20 42
  319.2195 31 65
  319.222 41 86
  319.2245 51 107
  319.227 41 86
  319.2295 71 149
  319.2321 31 65
  319.2346 31 65
  319.2371 41 86
  319.2396 20 42
  319.2421 20 42
  319.2447 41 86
  319.2472 20 42
  320.221 20 42
  419.2299 31 65
  419.2328 41 86
  419.2357 71 149
  419.2385 71 149
  419.2414 92 193
  419.2443 122 257
  419.2472 133 280
  419.2501 173 364
  419.253 153 322
  419.2559 194 408
  419.2588 184 387
  419.2617 143 301
  419.2646 184 387
  419.2674 122 257
  419.2703 82 172
  419.2732 61 128
  419.2761 61 128
  419.279 61 128
  419.2819 31 65
  437.2384 20 42
  437.2444 31 65
  437.2473 20 42
  437.2502 31 65
  437.2532 61 128
  437.2561 61 128
  437.2591 82 172
  437.2621 41 86
  437.265 31 65
  437.2679 51 107
  437.2709 61 128
  437.2738 61 128
  437.2768 31 65
  437.2798 51 107
  437.2827 51 107
  437.2856 31 65
  437.2945 31 65
  438.2687 20 42
  455.1951 20 42
  455.2011 31 65
  455.2072 41 86
  455.2102 20 42
  455.2132 31 65
  455.2162 31 65
  455.2192 71 149
  455.2252 31 65
  455.2282 20 42
  455.2312 61 128
  455.2343 61 128
  455.2403 51 107
  455.2463 31 65
  473.2368 31 65
  572.9491 21 44
  737.2057 20 42
  737.2134 42 88
  739.4256 20 42
  739.4371 41 86
  739.4409 20 42
  739.4448 31 65
  739.4486 61 128
  739.4525 84 177
  739.4563 82 172
  739.4601 85 179
  739.464 147 309
  739.4678 212 446
  739.4716 172 362
  739.4755 159 334
  739.4793 235 494
  739.4832 256 538
  739.487 438 921
  739.4908 406 854
  739.4947 331 696
  739.4985 375 789
  739.5023 354 745
  739.5062 353 742
  739.51 363 763
  739.5139 351 738
  739.5177 278 585
  739.5215 277 583
  739.5253 128 269
  739.5292 128 269
  739.533 181 381
  739.5369 74 156
  739.5407 107 225
  739.5446 85 179
  739.5484 42 88
  739.5522 52 109
  739.556 11 23
  739.5676 20 42
  739.5753 20 42
  740.4811 20 42
  740.5003 20 42
  740.5042 20 42
  740.531 20 42
  744.4988 20 42
  744.5026 20 42
  764.5007 21 44
  825.1891 21 44
  826.3934 21 44
  826.4623 31 65
  826.4664 51 107
  826.4705 41 86
  826.4745 61 128
  826.4786 113 238
  826.4826 113 238
  826.4867 62 130
  826.4907 52 109
  826.4948 156 328
  826.4988 146 307
  826.5029 157 330
  826.507 168 353
  826.511 230 484
  826.5151 168 353
  826.5192 317 667
  826.5232 211 444
  826.5272 295 620
  826.5313 275 578
  826.5354 340 715
  826.5394 296 623
  826.5435 233 490
  826.5475 340 715
  826.5516 201 423
  826.5557 307 646
  826.5597 201 423
  826.5638 188 395
  826.5678 84 177
  826.5719 148 311
  826.5759 53 111
  826.58 20 42
  826.584 62 130
  826.5881 51 107
  826.5922 21 44
  826.5962 51 107
  826.6003 20 42
  827.5214 20 42
  827.5336 20 42
  827.5376 20 42
//