MassBank Record: MSBNK-RIKEN_IMS-LQA00377
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
//