ACCESSION: MSBNK-RIKEN_IMS-LQA00288
RECORD_TITLE: PE(18:2e/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$NAME: PE(18:2e/19,20-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₆NO₈P
CH$EXACT_MASS: 789.530852
CH$SMILES: CCCCCCCCCCCCC\C=C/C\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C45H76NO8P/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-38-50-40-42(41-52-55(48,49)51-39-37-46)53-45(47)36-33-30-27-24-21-18-15-13-14-17-20-23-26-29-32-35-44-43(4-2)54-44/h13-14,18,20-21,23,25,27-30,32,34,38,42-44H,3-12,15-17,19,22,24,26,31,33,35-37,39-41,46H2,1-2H3,(H,48,49)/b14-13-,21-18-,23-20-,28-25-,30-27-,32-29-,38-34-
CH$LINK: INCHIKEY JWDQVHXKQZYKKY-SDILAZTKSA-N
CH$LINK: PUBCHEM CID:134742600

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$FOCUSED_ION: PRECURSOR_M/Z 788.5235789
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0022300900-af2f85ef5894e4aaa4b3
PK$NUM_PEAK: 248
PK$PEAK: m/z int. rel.int.
  78.96395 20 28
  107.0855 31 44
  107.087 20 28
  117.0718 20 28
  121.1043 20 28
  133.0965 20 28
  133.0998 20 28
  140.0077 20 28
  140.0094 20 28
  149.1304 20 28
  161.1311 20 28
  161.1365 20 28
  173.1298 20 28
  173.1317 31 44
  187.1388 31 44
  187.1446 20 28
  187.1485 20 28
  187.1504 20 28
  187.1523 20 28
  189.1652 20 28
  196.0282 31 44
  196.0341 20 28
  196.0361 31 44
  196.0381 41 58
  196.04 51 72
  196.042 31 44
  196.044 51 72
  217.1575 20 28
  227.1611 20 28
  227.1781 41 58
  227.1802 20 28
  241.1811 20 28
  241.1855 31 44
  241.1876 51 72
  241.1898 61 86
  241.192 41 58
  241.1942 102 144
  241.1964 31 44
  241.1986 41 58
  241.2008 61 86
  241.203 20 28
  241.2052 61 86
  241.2074 31 44
  241.2096 20 28
  241.2139 41 58
  241.2183 20 28
  245.179 20 28
  245.1834 20 28
  245.19 20 28
  245.1922 20 28
  245.1944 20 28
  253.1948 20 28
  253.2218 20 28
  259.1772 20 28
  265.2385 20 28
  265.2431 20 28
  265.2523 41 58
  265.2569 31 44
  265.2592 31 44
  265.2638 20 28
  273.186 31 44
  281.2129 41 58
  281.2152 51 72
  281.2176 41 58
  281.22 61 86
  281.2223 122 172
  281.2247 71 100
  281.2271 102 144
  281.2294 82 116
  281.2318 82 116
  281.2342 71 100
  281.2365 41 58
  281.2389 51 72
  281.2412 71 100
  281.2436 51 72
  281.246 20 28
  281.2484 20 28
  283.2585 20 28
  285.1686 20 28
  285.171 20 28
  285.1734 20 28
  285.1758 71 100
  285.1782 61 86
  285.1829 61 86
  285.1853 41 58
  285.1877 71 100
  285.1901 41 58
  285.1924 31 44
  285.1948 31 44
  285.1996 31 44
  285.2067 20 28
  299.2167 31 44
  299.2191 31 44
  299.2216 51 72
  299.224 31 44
  299.2265 51 72
  299.2289 82 116
  299.2314 71 100
  299.2338 92 130
  299.2362 92 130
  299.2387 102 144
  299.2411 92 130
  299.2436 71 100
  299.246 61 86
  299.2484 51 72
  299.2509 51 72
  299.2533 41 58
  299.2558 31 44
  299.2631 31 44
  325.189 20 28
  325.1992 31 44
  325.2043 20 28
  325.2094 51 72
  325.2119 61 86
  325.2144 133 187
  325.217 41 58
  325.2195 41 58
  325.2221 31 44
  325.2246 41 58
  325.2272 61 86
  325.2297 20 28
  325.2323 20 28
  341.1921 21 30
  342.7786 21 30
  343.1967 21 30
  343.2019 41 58
  343.2045 52 73
  343.2071 62 87
  343.2097 93 131
  343.2123 187 263
  343.2149 52 73
  343.2176 209 294
  343.2202 157 221
  343.2228 303 427
  343.2254 251 354
  343.228 247 348
  343.2306 353 497
  343.2332 250 352
  343.2359 289 407
  343.2385 176 248
  343.2411 135 190
  343.2437 92 130
  343.2463 41 58
  343.2489 20 28
  343.2515 21 30
  343.2568 20 28
  345.152 11 15
  437.2562 20 28
  444.25 20 28
  444.2648 31 44
  444.2678 20 28
  444.2708 61 86
  444.2738 31 44
  444.2767 31 44
  444.2797 31 44
  444.2827 31 44
  444.2856 71 100
  444.2916 82 116
  444.2946 71 100
  444.2975 122 172
  444.3005 61 86
  444.3035 61 86
  444.3065 41 58
  444.3094 20 28
  444.3184 20 28
  444.958 21 30
  449.2812 21 30
  460.8117 21 30
  462.2606 31 44
  462.2667 31 44
  462.2697 92 130
  462.2728 103 145
  462.2758 52 73
  462.2788 113 159
  462.2819 155 218
  462.2849 196 276
  462.2879 206 290
  462.291 124 175
  462.294 228 321
  462.297 311 438
  462.3001 197 278
  462.3031 260 366
  462.3061 228 321
  462.3092 282 397
  462.3122 217 306
  462.3152 104 147
  462.3183 83 117
  462.3213 51 72
  462.3243 51 72
  462.3274 31 44
  462.3304 62 87
  462.3365 31 44
  463.2714 20 28
  463.32 20 28
  714.486 31 44
  714.4973 20 28
  714.501 20 28
  714.5124 20 28
  714.5199 31 44
  786.0216 20 28
  788.4523 52 73
  788.4563 31 44
  788.4603 41 58
  788.4682 73 103
  788.4722 115 162
  788.4761 43 61
  788.48 87 123
  788.484 152 214
  788.488 110 155
  788.4919 229 323
  788.4959 273 385
  788.4999 363 511
  788.5038 333 469
  788.5078 419 590
  788.5118 478 674
  788.5157 595 838
  788.5197 668 941
  788.5236 596 840
  788.5276 522 736
  788.5316 709 999
  788.5355 697 982
  788.5395 622 876
  788.5435 554 781
  788.5474 611 861
  788.5514 532 750
  788.5554 374 527
  788.5593 388 547
  788.5633 211 297
  788.5672 332 468
  788.5712 153 216
  788.5751 77 108
  788.5791 89 125
  788.5831 66 93
  788.587 44 62
  788.591 55 77
  788.595 44 62
  788.5989 33 46
  788.6029 20 28
  788.6187 11 15
  788.6266 11 15
  788.7535 11 15
  789.5065 20 28
  789.5184 20 28
  789.5224 20 28
  789.5264 41 58
  789.5343 20 28
  789.5502 20 28
  789.5581 20 28
//