ACCESSION: MSBNK-RIKEN_IMS-LQA00178
RECORD_TITLE: PE(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$NAME: PE(16:0/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₉P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-6-7-8-9-10-12-16-19-22-25-28-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-29-26-23-20-17-14-11-13-15-18-21-24-27-30-39-38(4-2)51-39/h11,14-15,18,20,23-24,27,37-39H,3-10,12-13,16-17,19,21-22,25-26,28-36,42H2,1-2H3,(H,45,46)/b14-11-,18-15-,23-20-,27-24-
CH$LINK: INCHIKEY HTTHRODNCNSAHK-DWMHIHSXSA-N
CH$LINK: PUBCHEM CID:134736546

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$FOCUSED_ION: PRECURSOR_M/Z 752.4871934
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0zfr-0093100800-0aa7ee2b3518854a80fb
PK$NUM_PEAK: 245
PK$PEAK: m/z int. rel.int.
  71.05021 20 23
  71.05497 20 23
  78.95597 20 23
  78.95973 31 35
  107.0892 20 23
  122.0011 20 23
  133.0956 20 23
  140.0068 31 35
  140.0101 20 23
  140.0118 41 47
  140.0135 41 47
  140.0151 20 23
  140.0168 20 23
  140.0201 31 35
  141.0237 20 23
  147.1202 20 23
  149.1294 20 23
  149.1346 20 23
  152.9896 20 23
  161.1264 20 23
  161.1336 31 35
  179.1394 20 23
  181.1201 20 23
  185.1759 20 23
  196.0308 61 69
  196.0327 51 58
  196.0387 41 47
  196.0406 20 23
  196.0466 20 23
  196.0604 31 35
  201.1587 20 23
  201.1627 31 35
  201.1667 20 23
  201.1687 31 35
  207.138 20 23
  207.14 20 23
  215.1686 20 23
  215.1727 51 58
  215.1748 20 23
  215.1769 61 69
  215.1789 51 58
  215.181 71 81
  215.1831 71 81
  215.1851 61 69
  215.1872 41 47
  215.1913 20 23
  215.21 20 23
  245.1441 20 23
  245.1463 20 23
  253.2132 20 23
  254.4338 20 23
  254.4383 20 23
  255.1951 41 47
  255.1973 20 23
  255.2018 85 97
  255.2041 64 73
  255.2063 43 49
  255.2086 126 144
  255.2108 190 216
  255.2131 118 134
  255.2154 182 207
  255.2176 280 319
  255.2199 278 317
  255.2221 451 514
  255.2244 456 519
  255.2266 444 506
  255.2289 553 630
  255.2311 588 670
  255.2334 877 999
  255.2356 672 765
  255.2379 662 754
  255.2401 520 592
  255.2424 314 358
  255.2447 260 296
  255.2469 87 99
  255.2492 76 87
  255.2514 97 110
  255.2537 54 62
  255.2559 43 49
  255.2582 33 38
  255.2604 33 38
  255.2627 11 13
  255.3551 11 13
  255.6032 11 13
  255.9665 11 13
  256.2217 20 23
  256.2352 20 23
  256.2397 20 23
  259.1571 31 35
  259.1616 51 58
  259.1639 51 58
  259.1662 51 58
  259.1684 31 35
  259.1707 41 47
  259.173 102 116
  259.1752 20 23
  259.1775 20 23
  259.1798 61 69
  259.1821 31 35
  259.1843 20 23
  259.1866 20 23
  261.1848 20 23
  261.1894 20 23
  261.194 20 23
  273.2003 20 23
  273.2096 41 47
  273.2143 20 23
  273.2166 31 35
  273.2213 71 81
  273.2236 31 35
  273.2259 20 23
  273.2282 31 35
  273.2306 41 47
  273.2329 20 23
  273.2399 31 35
  299.1803 20 23
  299.1827 20 23
  299.1852 31 35
  299.1876 71 81
  299.1901 31 35
  299.1925 51 58
  299.1949 122 139
  299.1974 112 128
  299.1998 112 128
  299.2023 143 163
  299.2047 61 69
  299.2072 92 105
  299.2096 51 58
  299.212 102 116
  299.2145 51 58
  299.2194 20 23
  299.2242 31 35
  299.2438 20 23
  315.1938 21 24
  316.2318 21 24
  316.2368 21 24
  317.0402 21 24
  317.1859 20 23
  317.1884 41 47
  317.191 31 35
  317.1935 94 107
  317.196 95 108
  317.1985 190 216
  317.201 232 264
  317.2036 316 360
  317.2061 337 384
  317.2086 443 505
  317.2111 370 421
  317.2136 296 337
  317.2161 359 409
  317.2186 466 531
  317.2211 265 302
  317.2236 127 145
  317.2262 201 229
  317.2287 127 145
  317.2312 53 60
  317.2337 42 48
  317.2362 53 60
  317.2387 11 13
  317.2412 11 13
  317.2437 11 13
  317.2462 11 13
  317.7466 11 13
  317.8698 11 13
  318.1894 20 23
  318.207 20 23
  318.2171 20 23
  434.2604 31 35
  434.2633 20 23
  434.2662 20 23
  434.2692 20 23
  434.2721 31 35
  434.2751 20 23
  434.2868 31 35
  434.2898 20 23
  452.2314 20 23
  452.2553 51 58
  452.2583 61 69
  452.2614 102 116
  452.2643 31 35
  452.2673 153 174
  452.2704 82 93
  452.2733 122 139
  452.2763 61 69
  452.2794 143 163
  452.2823 122 139
  452.2853 112 128
  452.2884 122 139
  452.2914 112 128
  452.2943 31 35
  452.2974 51 58
  452.3033 20 23
  452.3094 31 35
  453.2911 20 23
  453.2941 20 23
  496.2383 20 23
  496.2414 31 35
  514.239 20 23
  514.2549 20 23
  514.2581 20 23
  752.4062 21 24
  752.4139 20 23
  752.4255 51 58
  752.4333 31 35
  752.4372 73 83
  752.441 129 147
  752.4449 129 147
  752.4488 172 196
  752.4526 187 213
  752.4565 208 237
  752.4604 242 276
  752.4643 296 337
  752.4681 265 302
  752.472 528 601
  752.4759 496 565
  752.4797 705 803
  752.4836 587 669
  752.4875 842 959
  752.4913 565 644
  752.4952 753 858
  752.4991 540 615
  752.503 786 895
  752.5068 564 642
  752.5107 428 488
  752.5146 276 314
  752.5184 317 361
  752.5223 310 353
  752.5262 78 89
  752.5301 122 139
  752.5339 67 76
  752.5378 88 100
  752.5417 22 25
  752.5455 54 62
  752.5494 80 91
  752.5533 33 38
  752.5572 45 51
  752.561 20 23
  752.5649 20 23
  752.6268 11 13
  753.4206 20 23
  753.4593 20 23
  753.498 41 47
  753.5058 20 23
  753.5096 31 35
  753.5135 20 23
//