ACCESSION: MSBNK-RIKEN_IMS-LQA00376
RECORD_TITLE: PS(18:0/11,12-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$NAME: PS(18:0/11,12-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₁₁P
CH$EXACT_MASS: 827.531247
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H78NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-25-29-33-42(46)52-35-38(36-53-57(50,51)54-37-39(45)44(48)49)55-43(47)34-30-26-22-19-20-24-28-32-41-40(56-41)31-27-23-10-8-6-4-2/h19,22-24,27-28,38-41H,3-18,20-21,25-26,29-37,45H2,1-2H3,(H,48,49)(H,50,51)/b22-19-,27-23-,28-24-
CH$LINK: INCHIKEY PDTGPKOJLVEZOS-GZOSKYHJSA-N
CH$LINK: PUBCHEM CID:134757565

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$SPLASH: splash10-001r-0060600970-ecf6628e2ea2baad8020
PK$NUM_PEAK: 204
PK$PEAK: m/z int. rel.int.
  78.9567 20 36
  78.9592 41 74
  78.96046 31 56
  78.96171 31 56
  78.96296 41 74
  78.96422 41 74
  96.96997 20 36
  96.97552 20 36
  152.9873 20 36
  152.989 41 74
  152.9908 51 92
  152.9943 61 110
  152.996 92 166
  152.9978 102 184
  152.9995 61 110
  153.0013 31 56
  153.003 31 56
  153.0048 20 36
  167.1051 20 36
  167.1142 31 56
  179.1106 20 36
  257.216 20 36
  257.2319 21 38
  266.0089 21 38
  281.2578 21 38
  283.2205 21 38
  283.2324 21 38
  283.2395 20 36
  283.2419 21 38
  283.2443 62 112
  283.2466 125 226
  283.249 158 285
  283.2514 127 229
  283.2538 180 325
  283.2561 359 649
  283.2585 425 768
  283.2609 540 976
  283.2632 434 784
  283.2656 553 999
  283.268 295 533
  283.2704 424 766
  283.2727 255 461
  283.2751 265 479
  283.2775 191 345
  283.2799 106 191
  283.2823 85 154
  283.2846 74 134
  283.287 21 38
  283.2894 11 20
  283.2965 11 20
  283.7099 11 20
  283.717 11 20
  284.1117 11 20
  285.7097 11 20
  319.2119 41 74
  319.2144 20 36
  319.2169 41 74
  319.2194 31 56
  319.2219 71 128
  319.2244 61 110
  319.227 82 148
  319.2295 41 74
  319.232 133 240
  319.2345 51 92
  319.2396 31 56
  319.2421 20 36
  320.2235 21 38
  365.2617 21 38
  417.9306 21 38
  419.2239 20 36
  419.2268 62 112
  419.2296 72 130
  419.2325 187 338
  419.2354 52 94
  419.2383 103 186
  419.2412 165 298
  419.2441 124 224
  419.247 199 359
  419.2499 251 453
  419.2528 220 397
  419.2556 282 509
  419.2585 219 396
  419.2614 355 641
  419.2643 156 282
  419.2672 322 582
  419.2701 178 322
  419.273 198 358
  419.2759 125 226
  419.2788 94 170
  419.2816 21 38
  419.2845 72 130
  419.2903 31 56
  419.3019 20 36
  426.5735 11 20
  437.2411 51 92
  437.2441 20 36
  437.247 31 56
  437.25 92 166
  437.2529 61 110
  437.2559 82 148
  437.2589 102 184
  437.2618 51 92
  437.2647 122 220
  437.2677 102 184
  437.2706 102 184
  437.2736 143 258
  437.2766 92 166
  437.2795 112 202
  437.2824 41 74
  437.2854 31 56
  437.2913 41 74
  437.3001 20 36
  455.1978 20 36
  455.2039 20 36
  455.2099 41 74
  455.2159 41 74
  455.2189 51 92
  455.2219 41 74
  455.2249 41 74
  455.2279 61 110
  455.231 20 36
  455.2339 41 74
  473.2457 20 36
  739.4209 31 56
  739.4324 31 56
  739.4401 62 112
  739.4439 51 92
  739.4478 115 208
  739.4516 177 320
  739.4554 189 341
  739.4593 107 193
  739.4631 179 323
  739.467 160 289
  739.4708 235 425
  739.4746 201 363
  739.4785 279 504
  739.4823 351 634
  739.4861 323 584
  739.49 484 874
  739.4938 472 853
  739.4976 343 620
  739.5015 343 620
  739.5053 344 621
  739.5092 409 739
  739.513 343 620
  739.5168 332 600
  739.5207 194 350
  739.5245 203 367
  739.5283 225 406
  739.5322 161 291
  739.536 75 135
  739.5399 107 193
  739.5437 42 76
  739.5475 32 58
  739.5514 21 38
  739.5552 22 40
  739.559 20 36
  740.4725 31 56
  740.5302 11 20
  740.5378 20 36
  745.4684 21 38
  770.9152 21 38
  826.4289 20 36
  826.4532 41 74
  826.4573 52 94
  826.4654 62 112
  826.4694 51 92
  826.4735 103 186
  826.4775 82 148
  826.4816 51 92
  826.4857 51 92
  826.4897 94 170
  826.4938 158 285
  826.4978 211 381
  826.5019 264 477
  826.5059 201 363
  826.51 190 343
  826.514 138 249
  826.5181 346 625
  826.5222 222 401
  826.5262 360 650
  826.5303 361 652
  826.5344 341 616
  826.5384 298 538
  826.5425 255 461
  826.5465 276 499
  826.5505 201 363
  826.5546 276 499
  826.5587 201 363
  826.5627 53 96
  826.5668 148 267
  826.5709 85 154
  826.5749 117 211
  826.579 21 38
  826.583 31 56
  826.5871 73 132
  826.5911 20 36
  826.5952 20 36
  826.6033 21 38
  826.6114 11 20
  827.5122 31 56
  827.5163 20 36
  827.5406 20 36
  827.5731 20 36
//