ACCESSION: MSBNK-RIKEN_IMS-LQA00381
RECORD_TITLE: PS(18:0/20-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$NAME: PS(18:0/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₁₁P
CH$EXACT_MASS: 827.531247
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C44H78NO11P/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-31-34-42(47)53-37-40(38-54-57(51,52)55-39-41(45)44(49)50)56-43(48)35-32-29-26-23-20-17-14-11-10-12-15-18-21-24-27-30-33-36-46/h10,12,14,17-18,21,23,26,40-41,46H,2-9,11,13,15-16,19-20,22,24-25,27-39,45H2,1H3,(H,49,50)(H,51,52)/b12-10-,17-14-,21-18-,26-23-
CH$LINK: INCHIKEY SBJAIWLZUXOUCX-LYTQZAILSA-N
CH$LINK: PUBCHEM CID:134765949

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$SPLASH: splash10-001i-0292300100-690d4f0e4de73d2ef905
PK$NUM_PEAK: 271
PK$PEAK: m/z int. rel.int.
  78.95195 24 19
  78.95319 12 9
  78.95444 60 47
  78.95568 68 54
  78.95693 124 98
  78.95818 130 102
  78.95942 113 89
  78.96067 93 73
  78.96192 36 28
  78.96316 36 28
  78.96441 12 9
  96.96339 12 9
  96.96615 36 28
  96.96754 24 19
  96.9703 48 38
  96.97858 12 9
  99.24019 12 9
  100.7971 12 9
  100.807 12 9
  134.9791 12 9
  134.9807 24 19
  134.984 12 9
  134.9938 12 9
  139.0008 12 9
  139.0025 12 9
  141.0555 12 9
  141.0888 12 9
  141.1021 12 9
  152.5199 12 9
  152.5216 12 9
  152.5337 12 9
  152.981 12 9
  152.9827 12 9
  152.9845 24 19
  152.9862 48 38
  152.9879 113 89
  152.9897 247 194
  152.9914 234 184
  152.9931 284 224
  152.9949 308 242
  152.9966 175 138
  152.9983 251 198
  153.0001 159 125
  153.0018 120 94
  153.0035 60 47
  153.0053 36 28
  153.007 36 28
  153.0122 24 19
  153.7696 12 9
  153.8009 12 9
  153.9975 12 9
  154.0236 12 9
  155.5994 12 9
  155.6309 12 9
  169.2236 12 9
  169.229 12 9
  170.9906 12 9
  170.9998 12 9
  171.0016 48 38
  171.0034 12 9
  171.0053 12 9
  171.0089 12 9
  171.0108 12 9
  173.1247 12 9
  173.1579 12 9
  174.4077 12 9
  174.4115 12 9
  174.4133 12 9
  245.2252 24 19
  248.5905 12 9
  248.5971 12 9
  248.5993 12 9
  249.2477 12 9
  249.2521 24 19
  257.2153 12 9
  257.222 12 9
  262.3694 12 9
  262.3762 12 9
  273.1833 12 9
  273.2135 12 9
  275.2248 12 9
  275.2294 12 9
  275.2318 12 9
  275.2341 24 19
  275.2364 12 9
  275.2387 12 9
  275.2411 12 9
  275.2434 12 9
  275.2504 12 9
  275.255 12 9
  282.3837 12 9
  282.4167 12 9
  283.1927 12 9
  283.2376 23 18
  283.2399 47 37
  283.2423 12 9
  283.2447 47 37
  283.247 88 69
  283.2494 89 70
  283.2517 209 165
  283.2541 350 276
  283.2564 469 369
  283.2588 1196 942
  283.2612 1269 999
  283.2635 1167 919
  283.2659 687 541
  283.2682 798 628
  283.2706 366 288
  283.273 286 225
  283.2753 195 154
  283.2777 78 61
  283.2801 77 61
  283.2824 69 54
  283.2848 35 28
  283.2871 23 18
  283.2919 12 9
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  289.2171 36 28
  289.2195 12 9
  289.2242 12 9
  289.26 12 9
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  290.791 12 9
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  299.2683 12 9
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  301.2101 60 47
  301.2125 48 38
  301.2149 24 19
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  301.2198 24 19
  301.2222 12 9
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  319.2039 12 9
  319.2064 24 19
  319.2089 48 38
  319.2114 60 47
  319.2139 60 47
  319.2164 89 70
  319.2189 142 112
  319.2214 135 106
  319.2239 211 166
  319.2264 211 166
  319.2289 206 162
  319.2314 134 105
  319.2339 119 94
  319.2365 116 91
  319.239 36 28
  319.2415 63 50
  319.244 24 19
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  419.234 36 28
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  419.2397 60 47
  419.2426 97 76
  419.2455 161 127
  419.2484 176 139
  419.2512 186 146
  419.2541 152 120
  419.257 163 128
  419.2598 117 92
  419.2627 77 61
  419.2656 80 63
  419.2685 115 91
  419.2713 60 47
  419.2771 48 38
  419.2799 24 19
  419.2857 12 9
  419.2943 12 9
  423.9279 12 9
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  437.2453 60 47
  437.2482 24 19
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  437.2541 66 52
  437.257 72 57
  437.2599 68 54
  437.2629 111 87
  437.2658 74 58
  437.2687 76 60
  437.2717 48 38
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  437.2776 24 19
  437.2805 24 19
  437.2834 24 19
  437.2863 12 9
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  443.0951 12 9
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  455.1984 12 9
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  739.4706 64 50
  739.4745 36 28
  739.4783 71 56
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//