ACCESSION: MSBNK-RIKEN_IMS-LQA00307
RECORD_TITLE: PG(18:1/9-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$NAME: PG(18:1/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₇O₁₁P
CH$EXACT_MASS: 788.520352
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H77O11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-32-41(46)50-36-40(37-52-54(48,49)51-35-39(45)34-43)53-42(47)33-29-25-21-23-27-31-38(44)30-26-22-19-10-8-6-4-2/h14-15,19,22,26,30,38-40,43-45H,3-13,16-18,20-21,23-25,27-29,31-37H2,1-2H3,(H,48,49)/b15-14-,22-19-,30-26+
CH$LINK: INCHIKEY SRPISAISNQUJEN-LMWOETAFSA-N
CH$LINK: PUBCHEM CID:134767767

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$SPLASH: splash10-000i-0090000800-99a28689714ed7323907
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  138.9985 20 30
  139.0002 41 61
  139.0018 20 30
  139.0052 61 91
  139.0068 51 76
  139.0085 61 91
  139.0102 20 30
  139.0118 20 30
  139.0135 20 30
  152.9968 20 30
  171.0876 20 30
  171.095 51 76
  171.0987 41 61
  171.1005 41 61
  171.1024 31 46
  171.1061 51 76
  171.1098 20 30
  175.1627 20 30
  255.2316 20 30
  277.1991 51 76
  277.2038 41 61
  277.2061 20 30
  277.2085 71 106
  277.2108 51 76
  277.2132 82 122
  277.2155 82 122
  277.2179 71 106
  277.2202 133 198
  277.2226 82 122
  277.2249 71 106
  277.2273 71 106
  277.2296 41 61
  277.232 41 61
  277.2461 21 31
  278.2125 21 31
  280.3725 21 31
  280.3748 21 31
  280.3772 21 31
  281.2237 11 16
  281.226 53 79
  281.2284 114 170
  281.2308 32 48
  281.2332 180 268
  281.2355 181 269
  281.2379 224 333
  281.2402 436 649
  281.2426 522 777
  281.245 556 828
  281.2473 523 779
  281.2497 372 554
  281.2521 457 680
  281.2544 308 459
  281.2568 255 380
  281.2592 170 253
  281.2615 192 286
  281.2639 96 143
  281.2663 53 79
  281.2686 42 63
  281.271 22 33
  281.2734 11 16
  281.4485 11 16
  284.5794 11 16
  293.196 21 31
  294.3036 21 31
  295.1272 21 31
  295.1999 31 46
  295.2047 42 63
  295.2072 52 77
  295.2096 51 76
  295.212 114 170
  295.2144 167 249
  295.2169 186 277
  295.2193 147 219
  295.2217 324 482
  295.2242 407 606
  295.2266 303 451
  295.229 355 529
  295.2314 239 356
  295.2339 312 465
  295.2363 209 311
  295.2387 134 200
  295.2411 114 170
  295.2435 31 46
  295.246 41 61
  295.2484 42 63
  295.2508 11 16
  296.5809 11 16
  322.9864 11 16
  365.273 20 30
  430.4043 20 30
  491.2753 20 30
  505.2528 20 30
  505.2592 20 30
  509.2824 20 30
  523.27 20 30
  786.5405 21 31
  787.4351 21 31
  787.4549 73 109
  787.4588 20 30
  787.4628 41 61
  787.4667 126 188
  787.4707 73 109
  787.4747 77 115
  787.4786 107 159
  787.4826 162 241
  787.4865 194 289
  787.4905 238 354
  787.4944 305 454
  787.4984 349 520
  787.5024 349 520
  787.5063 481 716
  787.5103 671 999
  787.5143 651 969
  787.5182 527 785
  787.5222 668 995
  787.5261 547 814
  787.5301 515 767
  787.5341 568 846
  787.538 472 703
  787.542 360 536
  787.546 339 505
  787.5499 253 377
  787.5538 285 424
  787.5578 130 194
  787.5618 99 147
  787.5657 119 177
  787.5697 75 112
  787.5737 33 49
  787.5776 31 46
  787.5816 32 48
  788.3975 20 30
  790.6097 11 16
//