ACCESSION: MSBNK-RIKEN_IMS-LQA00298
RECORD_TITLE: PG(18:1/13-HODE); 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$NAME: PG(18:1/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₇O₁₁P
CH$EXACT_MASS: 788.520352
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C42H77O11P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-41(46)50-36-40(37-52-54(48,49)51-35-39(45)34-43)53-42(47)33-29-25-22-19-16-17-20-23-27-31-38(44)30-26-6-4-2/h12-13,20,23,27,31,38-40,43-45H,3-11,14-19,21-22,24-26,28-30,32-37H2,1-2H3,(H,48,49)/b13-12-,23-20-,31-27+
CH$LINK: INCHIKEY FWNRYKAINLXFHM-DYMQBEGYSA-N
CH$LINK: PUBCHEM CID:134731140

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$FOCUSED_ION: PRECURSOR_M/Z 787.5130738
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001j-0090000600-6d76c45adf2469ae0c1c
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  152.992 15 28
  195.1286 10 19
  195.1306 25 47
  195.1345 10 19
  195.1365 31 58
  195.1384 20 37
  195.1404 31 58
  195.1424 36 67
  195.1444 15 28
  195.1483 15 28
  195.1503 15 28
  195.1562 10 19
  277.2015 15 28
  277.2062 36 67
  277.2109 25 47
  277.2132 46 86
  277.2156 36 67
  277.2179 61 114
  277.2203 31 58
  277.2226 56 105
  277.225 15 28
  277.2273 31 58
  277.2297 10 19
  277.2414 10 19
  277.3824 10 19
  280.3631 10 19
  280.3773 10 19
  280.3796 10 19
  280.9044 10 19
  280.9469 10 19
  281.2213 21 39
  281.2237 26 49
  281.2261 20 37
  281.2285 47 88
  281.2308 63 118
  281.2332 99 185
  281.2355 190 355
  281.2379 316 590
  281.2403 307 573
  281.2426 418 781
  281.245 535 999
  281.2474 483 902
  281.2497 514 960
  281.2521 524 978
  281.2545 446 833
  281.2568 291 543
  281.2592 153 286
  281.2616 128 239
  281.2639 122 228
  281.2663 52 97
  281.2687 37 69
  281.271 16 30
  281.2734 16 30
  281.2758 21 39
  281.2829 10 19
  282.2539 10 19
  283.2504 15 28
  283.2576 10 19
  283.2599 15 28
  283.2647 15 28
  283.2671 10 19
  283.2718 20 37
  283.8896 10 19
  285.2821 10 19
  290.8836 10 19
  294.3399 10 19
  295.1999 16 30
  295.2023 31 58
  295.2072 41 77
  295.2096 37 69
  295.212 79 148
  295.2144 120 224
  295.2169 163 304
  295.2193 248 463
  295.2217 357 667
  295.2241 436 814
  295.2266 446 833
  295.229 441 823
  295.2314 388 725
  295.2338 373 696
  295.2362 221 413
  295.2387 178 332
  295.2411 105 196
  295.2435 116 217
  295.2459 69 129
  295.2484 42 78
  295.2508 26 49
  295.2532 26 49
  295.2556 15 28
  296.2287 10 19
  365.2673 10 19
  399.2317 15 28
  399.2373 15 28
  431.2237 10 19
  491.2713 10 19
  491.2869 10 19
  505.2265 10 19
  505.2455 10 19
  505.2487 10 19
  505.2582 15 28
  505.2614 10 19
  523.2689 15 28
  523.2722 10 19
  523.2786 10 19
  523.2819 10 19
  541.1913 10 19
  623.4922 10 19
  623.5028 10 19
  637.4759 10 19
  787.017 10 19
  787.4406 15 28
  787.4446 15 28
  787.4485 10 19
  787.4525 25 47
  787.4564 77 144
  787.4604 57 106
  787.4644 52 97
  787.4683 52 97
  787.4723 88 164
  787.4763 125 233
  787.4802 106 198
  787.4841 203 379
  787.4881 204 381
  787.4921 338 631
  787.496 329 614
  787.5 318 594
  787.504 376 702
  787.5079 414 773
  787.5118 376 702
  787.5158 496 926
  787.5198 430 803
  787.5237 377 704
  787.5277 418 781
  787.5317 356 665
  787.5356 355 663
  787.5396 237 443
  787.5435 307 573
  787.5475 172 321
  787.5515 205 383
  787.5554 119 222
  787.5594 71 133
  787.5634 64 120
  787.5673 37 69
  787.5713 37 69
  787.5752 25 47
  787.5792 12 22
  787.5911 15 28
  788.51 10 19
  788.5179 15 28
  788.5259 10 19
  788.5338 10 19
  788.5457 10 19
//