ACCESSION: MSBNK-RIKEN_IMS-LQA00374
RECORD_TITLE: PI(20:3/13-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$NAME: PI(20:3/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₇H₈₁O₁₄P
CH$EXACT_MASS: 900.536397
CH$SMILES: CCCCCC(O)\C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C47H81O14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-23-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-24-21-18-19-22-25-29-33-38(48)32-28-6-4-2/h5,7,9-10,12-13,22,25,29,33,38-39,42-48,51-55H,3-4,6,8,11,14-21,23-24,26-28,30-32,34-37H2,1-2H3,(H,56,57)/b7-5-,10-9-,13-12-,25-22-,33-29+
CH$LINK: INCHIKEY PNQYEZOLWBRGSS-BNTKJWBQSA-N
CH$LINK: PUBCHEM CID:134758638

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$FOCUSED_ION: PRECURSOR_M/Z 899.5291178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0010000090-9dacf7a95e6400ffecc2
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  195.1425 20 22
  222.9938 20 22
  222.9959 20 22
  223.0001 20 22
  223.0022 20 22
  223.0043 20 22
  241.0002 31 34
  241.0046 31 34
  241.0067 82 91
  241.0089 71 79
  241.0111 41 45
  241.0133 61 68
  241.0155 112 124
  241.0177 31 34
  241.0199 51 56
  241.0221 51 56
  259.0193 20 22
  277.211 20 22
  283.2648 31 34
  295.2097 20 22
  295.2121 41 45
  295.217 51 56
  295.2194 133 147
  295.2218 92 102
  295.2243 51 56
  295.2267 51 56
  295.2291 41 45
  295.2315 92 102
  295.2339 92 102
  295.2364 31 34
  295.2388 61 68
  295.2412 20 22
  295.2461 20 22
  295.2534 20 22
  297.0356 20 22
  297.0405 20 22
  305.2232 20 22
  305.2256 20 22
  305.2331 31 34
  305.2355 41 45
  305.238 41 45
  305.2404 71 79
  305.2429 51 56
  305.2454 20 22
  305.2479 82 91
  305.2503 122 135
  305.2528 82 91
  305.2552 41 45
  305.2577 31 34
  305.2602 51 56
  305.2651 20 22
  365.2674 20 22
  431.1975 31 34
  431.2092 20 22
  431.2121 61 68
  431.2151 61 68
  431.218 92 102
  431.2209 102 113
  431.2238 41 45
  431.2268 51 56
  431.2297 31 34
  431.2326 61 68
  431.2385 31 34
  431.2502 20 22
  593.2377 31 34
  593.248 20 22
  593.2514 51 56
  593.2549 41 45
  593.2583 41 45
  593.2617 31 34
  593.2652 51 56
  593.272 20 22
  593.2755 51 56
  593.2789 31 34
  593.2823 41 45
  593.2858 102 113
  593.2892 112 124
  593.2961 31 34
  603.3152 20 22
  611.2778 20 22
  611.2883 20 22
  611.2918 20 22
  611.2953 20 22
  621.3344 20 22
  896.6886 22 24
  896.714 20 22
  899.4498 21 23
  899.454 52 58
  899.4583 52 58
  899.4625 62 69
  899.4667 62 69
  899.4709 115 127
  899.4752 53 59
  899.4794 119 132
  899.4836 121 134
  899.4879 169 187
  899.4921 284 315
  899.4963 257 285
  899.5005 225 249
  899.5048 459 508
  899.509 351 389
  899.5132 564 625
  899.5175 607 672
  899.5217 663 734
  899.5259 780 864
  899.5302 902 999
  899.5344 720 797
  899.5386 735 814
  899.5428 711 787
  899.5471 718 795
  899.5513 520 576
  899.5555 543 601
  899.5598 451 500
  899.564 438 485
  899.5682 224 248
  899.5725 324 359
  899.5767 146 162
  899.5809 168 186
  899.5852 68 75
  899.5894 144 159
  899.5936 78 86
  899.5979 44 49
  899.6021 43 48
  899.6063 33 37
  899.6106 23 25
  899.6233 34 38
  900.5249 20 22
  900.58 11 12
//