ACCESSION: MSBNK-RIKEN_IMS-LQA00233
RECORD_TITLE: PE(18:0/17,18-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$NAME: PE(18:0/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-3-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-41-40(4-2)53-41/h13,16-17,20,22,25-26,29,39-41H,3-12,14-15,18-19,21,23-24,27-28,30-38,44H2,1-2H3,(H,47,48)/b16-13-,20-17-,25-22-,29-26-
CH$LINK: INCHIKEY OZPCLKWUVNMEBX-YYTNFJIHSA-N
CH$LINK: PUBCHEM CID:134757075

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$SPLASH: splash10-001i-0072100900-964f4c717007e9635de5
PK$NUM_PEAK: 258
PK$PEAK: m/z int. rel.int.
  78.96097 20 28
  140.0068 20 28
  140.0084 61 85
  140.0118 31 43
  140.0151 20 28
  140.0201 20 28
  152.9895 20 28
  152.9948 31 43
  152.9983 51 71
  161.1335 20 28
  161.1389 31 43
  187.1491 20 28
  196.0268 20 28
  196.0287 20 28
  196.0307 20 28
  196.0347 41 57
  196.0367 31 43
  196.0386 41 57
  196.0426 31 43
  196.0446 20 28
  196.0485 31 43
  196.0505 20 28
  201.1647 31 43
  201.1687 20 28
  201.1707 20 28
  214.04 20 28
  215.1665 31 43
  215.1727 51 71
  215.1747 41 57
  215.1768 31 43
  215.1789 31 43
  215.181 71 99
  215.183 51 71
  215.1851 31 43
  215.1892 61 85
  215.1913 20 28
  215.1996 20 28
  219.1753 20 28
  219.1774 20 28
  239.1676 20 28
  243.1972 20 28
  245.1551 31 43
  247.1762 31 43
  253.2041 20 28
  253.2109 20 28
  253.2131 31 43
  253.2176 31 43
  253.2199 20 28
  253.2243 20 28
  253.2288 20 28
  255.1973 31 43
  255.1995 20 28
  255.2018 51 71
  255.204 41 57
  255.2063 71 99
  255.2086 51 71
  255.2108 61 85
  255.2131 51 71
  255.2153 51 71
  255.2176 51 71
  255.2198 31 43
  255.2221 31 43
  255.2243 31 43
  255.2288 20 28
  255.2311 31 43
  255.2356 20 28
  259.1525 31 43
  259.1548 20 28
  259.1638 31 43
  259.1661 71 99
  259.1684 71 99
  259.1707 41 57
  259.1729 122 170
  259.1752 41 57
  259.1775 31 43
  259.1797 61 85
  259.1843 31 43
  271.2238 20 28
  273.2119 20 28
  273.2142 20 28
  273.2189 31 43
  273.2212 20 28
  273.2259 41 57
  273.2305 41 57
  280.0195 20 28
  281.2344 41 57
  281.2368 20 28
  281.2391 20 28
  281.2415 71 99
  281.2462 20 28
  281.2509 71 99
  281.2533 51 71
  281.2557 20 28
  281.258 21 29
  281.2604 31 43
  281.2628 42 59
  282.2717 21 29
  282.3808 21 29
  283.1115 21 29
  283.1377 21 29
  283.2421 20 28
  283.2445 43 60
  283.2469 62 87
  283.2492 147 205
  283.2516 200 279
  283.254 317 442
  283.2564 370 516
  283.2587 392 547
  283.2611 501 699
  283.2635 596 832
  283.2659 510 712
  283.2682 480 670
  283.2706 416 580
  283.273 435 607
  283.2754 191 266
  283.2777 181 253
  283.2801 86 120
  283.2825 74 103
  283.2849 54 75
  283.2872 32 45
  283.2896 42 59
  283.292 11 15
  283.3062 11 15
  284.1927 11 15
  284.2689 11 15
  299.1827 31 43
  299.1851 31 43
  299.19 31 43
  299.1924 31 43
  299.1949 41 57
  299.1973 82 114
  299.1998 51 71
  299.2022 51 71
  299.2047 71 99
  299.2071 82 114
  299.2095 62 87
  299.212 20 28
  299.2144 31 43
  299.2169 31 43
  299.2193 20 28
  316.7689 21 29
  316.8267 21 29
  317.1808 20 28
  317.1834 41 57
  317.1859 31 43
  317.1884 21 29
  317.1909 62 87
  317.1934 94 131
  317.196 125 174
  317.1985 197 275
  317.201 228 318
  317.2035 168 234
  317.206 135 188
  317.2085 302 421
  317.211 291 406
  317.2135 269 375
  317.216 361 504
  317.2185 196 273
  317.2211 134 187
  317.2236 155 216
  317.2261 93 130
  317.2286 51 71
  317.2311 41 57
  317.2361 20 28
  318.2397 11 15
  345.2358 20 28
  391.2226 20 28
  391.2394 20 28
  417.227 20 28
  417.2414 20 28
  417.2472 20 28
  417.2501 20 28
  417.2616 20 28
  440.0898 20 28
  462.2751 20 28
  462.2964 20 28
  462.3055 31 43
  480.282 20 28
  480.2851 31 43
  480.2882 61 85
  480.2913 31 43
  480.2944 61 85
  480.2975 61 85
  480.3006 51 71
  480.3036 71 99
  480.3068 133 186
  480.3098 173 241
  480.3129 41 57
  480.316 92 128
  480.3191 92 128
  480.3222 51 71
  480.3253 31 43
  480.3284 41 57
  480.3315 20 28
  480.3377 41 57
  480.3408 20 28
  480.3439 20 28
  480.347 20 28
  496.2696 20 28
  514.2708 20 28
  516.2405 20 28
  518.2558 41 57
  544.2546 20 28
  544.2579 31 43
  544.2612 41 57
  544.2678 31 43
  544.2776 31 43
  693.4193 20 28
  693.4453 20 28
  693.4527 31 43
  693.4787 20 28
  706.4694 20 28
  706.5106 20 28
  780.4197 20 28
  780.4276 31 43
  780.4394 41 57
  780.4434 31 43
  780.4473 31 43
  780.4512 62 87
  780.4551 31 43
  780.4591 73 102
  780.4631 158 220
  780.467 114 159
  780.4709 152 212
  780.4749 220 307
  780.4788 232 324
  780.4828 343 479
  780.4867 289 403
  780.4907 298 416
  780.4946 318 444
  780.4985 346 483
  780.5024 492 686
  780.5064 468 653
  780.5104 502 700
  780.5143 716 999
  780.5182 559 780
  780.5222 537 749
  780.5261 547 763
  780.5301 659 919
  780.534 499 696
  780.538 557 777
  780.5419 463 646
  780.5458 287 400
  780.5497 221 308
  780.5537 265 370
  780.5577 328 458
  780.5616 232 324
  780.5656 178 248
  780.5695 111 155
  780.5734 88 123
  780.5773 89 124
  780.5813 44 61
  780.5853 11 15
  780.5931 22 31
  780.9874 11 15
  781.504 31 43
  781.5316 20 28
  781.579 20 28
//