ACCESSION: MSBNK-RIKEN_IMS-LQA00039
RECORD_TITLE: PC(16:0/17,18-EpETE); 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$NAME: PC(16:0/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₉P
CH$EXACT_MASS: 795.541417
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C44H78NO9P/c1-6-8-9-10-11-12-13-15-19-22-25-28-31-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-32-29-26-23-20-17-14-16-18-21-24-27-30-33-42-41(7-2)54-42/h14,17-18,21,23,26-27,30,40-42H,6-13,15-16,19-20,22,24-25,28-29,31-39H2,1-5H3/b17-14-,21-18-,26-23-,30-27-
CH$LINK: INCHIKEY ZTUZNZQARTWYDS-XGLQBQFPSA-N
CH$LINK: PUBCHEM CID:134785508

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$FOCUSED_ION: PRECURSOR_M/Z 854.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0042000900-ffb40e3686c36963cd0b
PK$NUM_PEAK: 310
PK$PEAK: m/z int. rel.int.
  135.1149 20 10
  149.1326 20 10
  149.1378 20 10
  161.128 20 10
  168.035 20 10
  168.0368 31 16
  168.0387 31 16
  168.0423 20 10
  168.0441 20 10
  168.0478 41 21
  168.0496 31 16
  189.1675 31 16
  201.1505 20 10
  201.1685 41 21
  201.1705 20 10
  201.1725 20 10
  215.1642 41 21
  215.1684 20 10
  215.1725 71 37
  215.1746 31 16
  215.1767 82 43
  215.1787 41 21
  215.1808 51 27
  215.1829 92 48
  215.1849 112 58
  215.187 41 21
  215.1911 31 16
  215.1953 20 10
  219.171 20 10
  224.065 71 37
  224.0672 82 43
  224.0693 71 37
  224.0714 41 21
  224.0735 20 10
  224.0756 41 21
  224.0883 20 10
  229.1562 20 10
  229.1605 20 10
  245.1461 20 10
  245.1483 20 10
  255.1926 41 21
  255.1949 41 21
  255.1994 72 37
  255.2017 20 10
  255.2039 118 61
  255.2062 106 55
  255.2084 64 33
  255.2107 142 74
  255.2129 150 78
  255.2152 219 114
  255.2174 263 137
  255.2197 479 249
  255.2219 439 228
  255.2242 487 253
  255.2265 854 444
  255.2287 733 381
  255.231 896 466
  255.2332 954 496
  255.2355 807 420
  255.2377 741 386
  255.24 451 235
  255.2422 605 315
  255.2445 319 166
  255.2467 231 120
  255.249 88 46
  255.2513 87 45
  255.2535 56 29
  255.2558 34 18
  255.258 33 17
  255.2603 21 11
  255.2693 11 6
  255.9889 11 6
  256.165 11 6
  256.2373 21 11
  259.1523 20 10
  259.1546 20 10
  259.1569 41 21
  259.1592 82 43
  259.1614 71 37
  259.1637 51 27
  259.166 153 80
  259.1682 112 58
  259.1705 112 58
  259.1728 133 69
  259.1751 92 48
  259.1773 51 27
  259.1796 82 43
  259.1819 51 27
  259.1955 20 10
  261.1892 20 10
  261.1938 20 10
  273.2071 20 10
  273.2094 41 21
  273.2141 31 16
  273.2164 51 27
  273.2188 51 27
  273.2211 41 21
  273.2234 102 53
  273.2258 92 48
  273.2281 51 27
  273.2328 31 16
  273.2374 20 10
  281.2414 20 10
  281.2461 20 10
  299.1826 61 32
  299.185 31 16
  299.1875 71 37
  299.1899 122 63
  299.1924 61 32
  299.1948 61 32
  299.1972 194 101
  299.1997 153 80
  299.2021 122 63
  299.2046 133 69
  299.207 112 58
  299.2094 102 53
  299.2119 61 32
  299.2143 71 37
  299.2168 51 27
  299.2192 20 10
  299.2216 31 16
  299.229 20 10
  306.722 21 11
  315.1987 20 10
  315.2062 21 11
  316.046 21 11
  316.2392 21 11
  316.2442 21 11
  317.118 21 11
  317.1808 22 11
  317.1833 22 11
  317.1858 74 39
  317.1883 75 39
  317.1908 76 40
  317.1934 108 56
  317.1959 205 107
  317.1984 260 135
  317.2009 393 204
  317.2034 537 279
  317.2059 804 418
  317.2084 775 403
  317.2109 734 382
  317.2135 623 324
  317.216 731 380
  317.2185 648 337
  317.221 478 249
  317.2235 380 198
  317.226 391 203
  317.2285 229 119
  317.231 185 96
  317.2336 87 45
  317.2361 76 40
  317.2386 87 45
  317.2436 33 17
  317.2461 11 6
  317.2537 11 6
  317.6836 11 6
  317.9753 11 6
  461.9689 20 10
  462.2783 20 10
  462.2813 20 10
  462.2843 41 21
  462.2904 31 16
  462.2934 20 10
  462.2964 20 10
  462.2995 62 32
  462.3025 41 21
  462.3055 51 27
  462.3116 41 21
  462.3146 20 10
  480.2512 21 11
  480.2759 20 10
  480.279 31 16
  480.2821 20 10
  480.2852 62 32
  480.2883 82 43
  480.2914 114 59
  480.2945 103 54
  480.2976 187 97
  480.3007 186 97
  480.3038 166 86
  480.3069 248 129
  480.3099 218 113
  480.313 135 70
  480.3161 258 134
  480.3192 144 75
  480.3223 215 112
  480.3254 165 86
  480.3285 62 32
  480.3316 41 21
  480.3347 61 32
  480.3378 21 11
  480.3409 20 10
  480.344 20 10
  480.347 20 10
  524.2897 31 16
  524.2961 20 10
  524.3026 20 10
  542.2816 20 10
  542.2881 20 10
  542.2914 31 16
  542.2947 31 16
  542.298 20 10
  542.3013 20 10
  735.4545 20 10
  735.4851 20 10
  778.053 20 10
  778.057 20 10
  778.0609 20 10
  778.0649 41 21
  778.0806 20 10
  778.0963 20 10
  780.432 20 10
  780.4438 20 10
  780.4478 20 10
  780.4517 21 11
  780.4557 34 18
  780.4596 80 42
  780.4636 154 80
  780.4675 133 69
  780.4714 182 95
  780.4754 235 122
  780.4793 254 132
  780.4833 526 274
  780.4872 610 317
  780.4911 1028 535
  780.4951 1114 580
  780.499 1161 604
  780.503 1629 848
  780.5069 1330 692
  780.5109 1920 999
  780.5148 1710 890
  780.5187 1881 979
  780.5227 1781 927
  780.5266 1656 862
  780.5306 1631 849
  780.5345 1698 883
  780.5385 1608 837
  780.5424 1826 950
  780.5463 1258 655
  780.5503 983 511
  780.5542 894 465
  780.5582 775 403
  780.5621 484 252
  780.566 492 256
  780.57 291 151
  780.5739 124 65
  780.5779 189 98
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  780.5858 89 46
  780.5897 58 30
  780.5936 25 13
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  780.6055 13 7
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  781.5598 20 10
  781.5637 20 10
  795.4426 20 10
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  795.4824 51 27
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  795.5023 20 10
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  795.5102 20 10
  795.5341 20 10
  807.562 20 10
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  854.4918 20 10
  854.5042 72 37
  854.5124 102 53
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  854.5207 103 54
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  854.5289 124 65
  854.533 166 86
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  854.5413 114 59
  854.5454 156 81
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  854.5578 156 81
  854.5619 177 92
  854.566 199 104
  854.5702 176 92
  854.5743 146 76
  854.5784 249 130
  854.5825 92 48
  854.5867 154 80
  854.5908 61 32
  854.5949 51 27
  854.5991 41 21
  854.6073 20 10
  854.6115 31 16
  854.6155 41 21
  854.6238 20 10
  854.6279 31 16
//