ACCESSION: MSBNK-RIKEN_IMS-LQA00239
RECORD_TITLE: PE(18:0/5-HEPE); 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$NAME: PE(18:0/5-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-33-40(45)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,12,14,19,21,25,27,29,32,40-41,45H,3-5,7,9-11,13,15-18,20,22-24,26,28,30-31,33-39,44H2,1-2H3,(H,48,49)/b8-6-,14-12-,21-19-,27-25-,32-29+
CH$LINK: INCHIKEY WYADKJFPAAODST-OWUFSUKISA-N
CH$LINK: PUBCHEM CID:134777539

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$FOCUSED_ION: PRECURSOR_M/Z 780.5184935
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0061100900-a9f5247987437f472533
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
  115.0342 31 44
  115.0357 41 58
  115.0372 31 44
  115.0387 122 174
  115.0402 61 87
  115.0417 41 58
  115.0433 31 44
  115.0448 20 29
  115.0463 31 44
  115.0478 20 29
  115.0508 20 29
  115.0539 20 29
  121.1019 20 29
  129.0604 20 29
  140.0168 20 29
  196.0269 20 29
  196.0348 20 29
  196.0368 51 73
  196.0408 41 58
  196.0428 31 44
  196.0447 31 44
  196.0467 20 29
  201.1548 20 29
  201.1568 20 29
  201.1588 31 44
  201.1608 41 58
  201.1628 41 58
  201.1648 20 29
  201.1669 61 87
  201.1689 20 29
  201.1709 20 29
  214.0547 20 29
  227.1958 20 29
  253.2135 20 29
  253.2202 20 29
  253.2247 20 29
  255.1931 51 73
  255.1954 20 29
  255.1999 51 73
  255.2022 82 117
  255.2044 82 117
  255.2067 92 131
  255.2089 122 174
  255.2112 133 190
  255.2134 122 174
  255.2157 92 131
  255.2179 51 73
  255.2202 31 44
  255.2224 31 44
  255.2247 31 44
  255.2292 31 44
  255.2315 31 44
  255.236 20 29
  280.001 21 30
  280.2632 21 30
  281.2467 20 29
  282.3884 41 58
  282.4192 21 30
  282.4311 21 30
  283.2379 21 30
  283.2426 31 44
  283.245 20 29
  283.2473 83 118
  283.2497 126 180
  283.2521 250 356
  283.2545 325 463
  283.2568 231 329
  283.2592 390 556
  283.2616 475 677
  283.264 433 617
  283.2663 476 678
  283.2687 518 738
  283.2711 285 406
  283.2735 223 318
  283.2758 243 346
  283.2782 52 74
  283.2806 53 76
  283.283 43 61
  283.2853 74 105
  283.2877 31 44
  283.2901 11 16
  283.2924 21 30
  283.2948 11 16
  283.5157 11 16
  299.1832 31 44
  299.1881 41 58
  299.1906 20 29
  299.193 61 87
  299.1954 163 232
  299.1979 61 87
  299.2003 71 101
  299.2028 92 131
  299.2052 122 174
  299.2076 82 117
  299.2101 31 44
  299.2125 82 117
  299.2149 82 117
  299.2174 61 87
  299.2198 31 44
  299.2223 31 44
  299.2272 20 29
  317.194 31 44
  317.1965 20 29
  317.1991 133 190
  317.2016 92 131
  317.2041 122 174
  317.2066 163 232
  317.2091 163 232
  317.2116 255 363
  317.2141 133 190
  317.2166 143 204
  317.2191 184 262
  317.2217 153 218
  317.2242 61 87
  317.2267 51 73
  317.2292 41 58
  317.2317 41 58
  317.2343 31 44
  317.2368 31 44
  419.2594 20 29
  462.3066 20 29
  462.3097 41 58
  462.3127 20 29
  480.2802 20 29
  480.2833 31 44
  480.2863 51 73
  480.2895 20 29
  480.2925 82 117
  480.2957 51 73
  480.2987 143 204
  480.3018 112 160
  480.3049 92 131
  480.308 122 174
  480.3111 112 160
  480.3142 122 174
  480.3173 61 87
  480.3204 112 160
  480.3235 31 44
  480.3266 61 87
  480.3297 51 73
  480.3327 51 73
  480.342 20 29
  480.3451 20 29
  496.2426 20 29
  514.2466 20 29
  688.4627 20 29
  698.4986 20 29
  706.5691 20 29
  706.5766 20 29
  706.5879 31 44
  780.4262 31 44
  780.438 20 29
  780.4498 42 60
  780.4538 41 58
  780.4577 20 29
  780.4656 74 105
  780.4695 139 198
  780.4735 95 135
  780.4774 150 214
  780.4814 153 218
  780.4853 162 231
  780.4893 217 309
  780.4932 273 389
  780.4971 304 433
  780.5011 339 483
  780.505 580 827
  780.509 405 577
  780.5129 560 798
  780.5168 669 953
  780.5208 559 797
  780.5247 506 721
  780.5287 701 999
  780.5327 626 892
  780.5366 485 691
  780.5405 408 581
  780.5444 473 674
  780.5484 461 657
  780.5524 307 438
  780.5563 296 422
  780.5602 186 265
  780.5641 131 187
  780.5681 142 202
  780.572 119 170
  780.576 65 93
  780.58 22 31
  780.5839 22 31
  780.5878 11 16
  780.5917 21 30
  780.5957 11 16
  780.5997 20 29
  780.6115 11 16
  781.5184 20 29
  781.55 20 29
//