ACCESSION: MSBNK-RIKEN_IMS-LQA00236
RECORD_TITLE: PE(18:0/19,20-EpDPE); 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$NAME: PE(18:0/19,20-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₈NO₉P
CH$EXACT_MASS: 807.541417
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C45H78NO9P/c1-3-5-6-7-8-9-10-11-13-17-20-23-26-29-32-35-44(47)51-39-41(40-53-56(49,50)52-38-37-46)54-45(48)36-33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-34-43-42(4-2)55-43/h12,14,18-19,21-22,27-28,30-31,41-43H,3-11,13,15-17,20,23-26,29,32-40,46H2,1-2H3,(H,49,50)/b14-12-,21-18-,22-19-,30-27-,31-28-
CH$LINK: INCHIKEY LGCVHGQURUDXEB-AVEPAOJESA-N
CH$LINK: PUBCHEM CID:134746444

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$FOCUSED_ION: PRECURSOR_M/Z 806.5341436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0042100090-8c0527b0b49af295bd50
PK$NUM_PEAK: 251
PK$PEAK: m/z int. rel.int.
  71.04545 12 23
  71.05373 12 23
  71.05491 12 23
  78.95728 12 23
  78.96102 24 46
  107.0854 12 23
  107.0869 12 23
  133.0731 12 23
  133.0941 12 23
  133.0974 12 23
  135.1097 12 23
  135.113 12 23
  135.1146 12 23
  140.0099 12 23
  140.0132 12 23
  140.0165 24 46
  147.1144 24 46
  149.0532 12 23
  149.0669 12 23
  152.9863 12 23
  152.9916 24 46
  152.9985 12 23
  153.0072 12 23
  177.0871 12 23
  177.1226 12 23
  187.146 12 23
  187.1498 12 23
  196.0289 12 23
  196.0308 36 69
  196.0328 24 46
  196.0387 12 23
  196.0406 12 23
  227.1695 12 23
  227.1779 12 23
  227.1843 12 23
  227.1885 12 23
  227.1949 12 23
  227.2033 12 23
  229.197 12 23
  229.2034 12 23
  229.2055 24 46
  241.1809 12 23
  241.1874 12 23
  241.1896 12 23
  241.1918 24 46
  241.1939 48 93
  241.1961 12 23
  241.1983 12 23
  241.2005 12 23
  241.2135 12 23
  253.2022 12 23
  253.2134 12 23
  253.2156 12 23
  253.2178 12 23
  253.2223 12 23
  255.1767 12 23
  255.2215 24 46
  255.226 12 23
  255.2282 12 23
  255.2305 24 46
  255.2349 12 23
  255.2372 12 23
  259.1577 12 23
  259.1848 12 23
  281.2062 12 23
  281.2133 24 46
  281.2156 36 69
  281.218 24 46
  281.2203 12 23
  281.2227 48 93
  281.225 12 23
  281.2274 48 93
  281.2297 36 69
  281.2321 24 46
  281.2344 12 23
  281.2368 24 46
  281.2391 12 23
  281.2556 12 23
  282.3599 12 23
  282.3669 12 23
  282.3716 12 23
  282.3858 12 23
  283.1971 12 23
  283.2443 24 46
  283.2467 24 46
  283.2491 63 122
  283.2514 48 93
  283.2538 80 154
  283.2561 65 125
  283.2585 175 338
  283.2609 71 137
  283.2632 175 338
  283.2656 126 243
  283.2679 141 272
  283.2703 127 245
  283.2726 36 69
  283.275 24 46
  283.2774 24 46
  283.2845 12 23
  283.2915 12 23
  285.1761 24 46
  285.1808 48 93
  285.1832 36 69
  285.1855 36 69
  285.1879 48 93
  285.195 12 23
  285.2021 24 46
  299.2097 12 23
  299.2121 12 23
  299.2194 24 46
  299.2242 24 46
  299.2291 12 23
  299.2315 12 23
  299.2339 60 116
  299.2364 48 93
  299.2388 60 116
  299.2412 36 69
  299.2437 12 23
  299.2461 12 23
  299.2485 12 23
  303.2187 12 23
  303.2334 12 23
  325.2077 24 46
  325.2102 24 46
  325.2127 12 23
  325.2153 36 69
  325.2178 12 23
  325.2203 12 23
  325.2305 12 23
  343.2002 12 23
  343.2054 12 23
  343.208 12 23
  343.2106 36 69
  343.2132 87 168
  343.2158 102 197
  343.2184 80 154
  343.221 95 183
  343.2236 128 247
  343.2262 117 226
  343.2288 136 262
  343.2314 136 262
  343.234 93 179
  343.2366 48 93
  343.2392 76 147
  343.2418 24 46
  343.2522 12 23
  343.2652 12 23
  391.1936 12 23
  391.2019 12 23
  391.2158 12 23
  391.2186 48 93
  391.2213 24 46
  391.2241 36 69
  391.2296 12 23
  391.238 24 46
  409.231 12 23
  409.248 12 23
  455.2512 24 46
  455.2571 12 23
  462.2776 12 23
  462.2866 24 46
  462.2987 12 23
  463.2189 12 23
  463.2219 12 23
  463.231 12 23
  463.243 12 23
  476.149 12 23
  476.1521 12 23
  476.1613 12 23
  480.2804 12 23
  480.2865 24 46
  480.2896 24 46
  480.2927 12 23
  480.2957 71 137
  480.2988 24 46
  480.3019 60 116
  480.3049 79 152
  480.3111 60 116
  480.3142 36 69
  480.3172 24 46
  480.3203 88 170
  480.3234 12 23
  617.3878 12 23
  617.4087 12 23
  617.4227 12 23
  643.4134 12 23
  643.4205 24 46
  643.4241 12 23
  643.4312 24 46
  643.4348 12 23
  643.4383 12 23
  643.449 12 23
  643.4525 12 23
  643.4561 12 23
  702.5007 12 23
  702.5118 12 23
  702.5156 12 23
  719.4263 12 23
  719.4451 12 23
  719.4489 24 46
  719.4564 12 23
  719.4601 12 23
  719.4639 24 46
  719.4714 24 46
  719.4752 12 23
  719.4789 36 69
  719.4827 12 23
  719.4902 24 46
  719.5052 12 23
  732.4861 12 23
  732.5013 12 23
  732.5126 12 23
  732.5658 12 23
  803.9594 12 23
  803.9911 12 23
  803.9991 12 23
  804.019 12 23
  806.4507 12 23
  806.4667 12 23
  806.4706 24 46
  806.4746 47 91
  806.4786 12 23
  806.4866 24 46
  806.4905 59 114
  806.4946 47 91
  806.4985 91 176
  806.5025 150 289
  806.5065 212 409
  806.5105 104 201
  806.5145 228 440
  806.5184 355 685
  806.5224 283 546
  806.5264 271 523
  806.5304 425 820
  806.5344 518 999
  806.5383 246 474
  806.5424 275 530
  806.5463 250 482
  806.5503 230 444
  806.5543 184 355
  806.5583 113 218
  806.5623 131 253
  806.5662 130 251
  806.5702 141 272
  806.5742 47 91
  806.5782 35 68
  806.5822 24 46
  806.5861 47 91
  806.5901 12 23
  806.5941 12 23
  806.5981 24 46
//