MassBank Record: MSBNK-RIKEN_IMS-LQA00039
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
780.5818 100 52
780.5858 89 46
780.5897 58 30
780.5936 25 13
780.5976 25 13
780.6055 13 7
780.6094 20 10
780.6488 14 7
781.4611 20 10
781.4888 20 10
781.5006 20 10
781.5045 31 16
781.5203 23 12
781.5242 31 16
781.5282 33 17
781.5361 20 10
781.54 20 10
781.544 31 16
781.5479 31 16
781.5519 31 16
781.5598 20 10
781.5637 20 10
795.4426 20 10
795.4585 20 10
795.4625 31 16
795.4824 51 27
795.4903 31 16
795.5023 20 10
795.5062 20 10
795.5102 20 10
795.5341 20 10
807.562 20 10
807.566 20 10
854.4918 20 10
854.5042 72 37
854.5124 102 53
854.5165 51 27
854.5207 103 54
854.5248 103 54
854.5289 124 65
854.533 166 86
854.5372 104 54
854.5413 114 59
854.5454 156 81
854.5496 124 65
854.5536 125 65
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
//