ACCESSION: MSBNK-RIKEN_IMS-LQA00186
RECORD_TITLE: PE(16:0/7-HDoHE); 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$NAME: PE(16:0/7-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₄NO₉P
CH$EXACT_MASS: 779.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-40(45)33-29-27-31-35-43(47)53-41(39-52-54(48,49)51-37-36-44)38-50-42(46)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-29,32,40-41,45H,3-4,6,8-10,12,14-16,18,20-22,24,26,30-31,33-39,44H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,25-23-,29-27-,32-28+
CH$LINK: INCHIKEY ODGYCKYFMDFSGI-CJOHKFJISA-N
CH$LINK: PUBCHEM CID:134754652

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$FOCUSED_ION: PRECURSOR_M/Z 778.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0010000900-9b8652e45ea1405e9a65
PK$NUM_PEAK: 273
PK$PEAK: m/z int. rel.int.
  78.95731 7 11
  78.95982 7 11
  78.96483 7 11
  96.95818 7 11
  96.96096 7 11
  96.96374 7 11
  96.96791 7 11
  115.0346 7 11
  115.0376 10 16
  115.0391 7 11
  115.0406 14 22
  115.0421 10 16
  115.0436 10 16
  135.1156 7 11
  140.0056 10 16
  140.0106 7 11
  140.0122 7 11
  140.0139 7 11
  140.0172 7 11
  141.0526 14 22
  141.056 7 11
  141.0576 7 11
  141.061 7 11
  141.0627 7 11
  141.066 7 11
  149.1299 7 11
  168.034 7 11
  168.0468 10 16
  175.1514 7 11
  196.0276 7 11
  196.0296 14 22
  196.0316 17 27
  196.0336 10 16
  196.0355 24 38
  196.0375 7 11
  196.0395 14 22
  196.0434 7 11
  196.0454 7 11
  196.0494 7 11
  201.1535 7 11
  201.1575 7 11
  201.1595 7 11
  201.1615 7 11
  201.1635 7 11
  201.1655 17 27
  201.1696 7 11
  201.1716 17 27
  201.1736 7 11
  201.1756 10 16
  227.1775 7 11
  227.1796 7 11
  227.1966 10 16
  227.1987 10 16
  227.2009 10 16
  241.2133 7 11
  245.1828 7 11
  253.2166 7 11
  255.1941 10 16
  255.2031 24 38
  255.2053 10 16
  255.2076 24 38
  255.2098 14 22
  255.2121 24 38
  255.2143 41 65
  255.2166 34 54
  255.2189 20 32
  255.2211 37 59
  255.2234 48 76
  255.2256 65 103
  255.2279 78 123
  255.2301 65 103
  255.2324 95 150
  255.2346 95 150
  255.2369 75 119
  255.2391 61 97
  255.2414 34 54
  255.2437 20 32
  255.2459 31 49
  255.2482 17 27
  255.2504 14 22
  255.2549 10 16
  255.2572 7 11
  255.2594 7 11
  271.2136 10 16
  271.2159 7 11
  271.2206 7 11
  281.2146 14 22
  281.2169 24 38
  281.2193 14 22
  281.2217 17 27
  281.224 48 76
  281.2264 20 32
  281.2288 58 92
  281.2311 10 16
  281.2335 37 59
  281.2359 44 70
  281.2382 24 38
  281.2406 54 85
  281.243 37 59
  281.2453 48 76
  281.2477 75 119
  281.2501 54 85
  281.2524 58 92
  281.2548 24 38
  281.2572 44 70
  281.2595 20 32
  281.2619 10 16
  281.2643 7 11
  281.2666 10 16
  281.269 10 16
  281.2714 7 11
  299.1916 10 16
  299.1941 14 22
  299.1965 7 11
  299.1989 7 11
  299.2014 14 22
  299.2038 20 32
  299.2063 10 16
  299.2087 7 11
  299.2258 7 11
  299.2429 7 11
  317.1977 10 16
  317.2027 24 38
  317.2052 31 49
  317.2078 34 54
  317.2103 17 27
  317.2128 27 43
  317.2153 31 49
  317.2178 17 27
  317.2203 10 16
  317.2228 14 22
  317.2253 10 16
  317.2354 7 11
  325.2036 7 11
  325.2061 10 16
  325.2086 14 22
  325.2137 20 32
  325.2188 10 16
  325.2214 14 22
  325.2239 14 22
  325.2265 7 11
  325.229 7 11
  325.2367 10 16
  343.209 10 16
  343.2116 10 16
  343.2142 10 16
  343.2169 17 27
  343.2195 24 38
  343.2221 44 70
  343.2247 20 32
  343.2273 20 32
  343.2299 41 65
  343.2325 34 54
  343.2351 10 16
  343.2378 17 27
  343.2404 17 27
  343.243 14 22
  343.2456 10 16
  343.2482 7 11
  434.2629 7 11
  434.2776 10 16
  436.2735 10 16
  436.2853 7 11
  452.2491 7 11
  452.2581 20 32
  452.2611 7 11
  452.2641 17 27
  452.2671 10 16
  452.2701 10 16
  452.2731 20 32
  452.2761 17 27
  452.2791 24 38
  452.2821 14 22
  452.2851 10 16
  452.2881 14 22
  452.2911 24 38
  452.2941 20 32
  452.2971 7 11
  452.3001 7 11
  478.2741 10 16
  478.2803 10 16
  478.2834 10 16
  478.2865 17 27
  478.2896 10 16
  478.2927 7 11
  478.2957 14 22
  478.2988 20 32
  478.3019 10 16
  478.305 7 11
  478.3081 10 16
  478.3112 10 16
  478.3143 17 27
  493.357 7 11
  522.2563 7 11
  628.5289 7 11
  693.4946 7 11
  704.4918 10 16
  704.5067 10 16
  704.5217 7 11
  704.5255 14 22
  704.5292 20 32
  704.533 20 32
  704.5367 27 43
  704.5405 14 22
  704.5442 24 38
  704.5479 34 54
  704.5517 10 16
  704.5554 20 32
  704.5592 7 11
  704.5629 17 27
  704.5667 10 16
  704.5704 37 59
  704.5742 7 11
  704.5779 10 16
  704.5891 10 16
  704.6003 7 11
  718.5451 7 11
  776.0521 7 11
  776.06 7 11
  776.0836 7 11
  778.432 10 16
  778.4359 24 38
  778.4399 14 22
  778.4438 20 32
  778.4478 62 98
  778.4517 79 125
  778.4556 52 82
  778.4595 100 158
  778.4635 45 71
  778.4674 35 55
  778.4714 122 193
  778.4753 159 252
  778.4792 182 288
  778.4832 241 382
  778.4871 327 518
  778.491 342 541
  778.495 355 562
  778.4989 472 747
  778.5029 429 679
  778.5068 557 882
  778.5107 532 842
  778.5146 555 879
  778.5186 561 888
  778.5225 631 999
  778.5265 494 782
  778.5304 440 697
  778.5344 516 817
  778.5383 425 673
  778.5422 264 418
  778.5461 321 508
  778.5501 260 412
  778.554 270 427
  778.558 146 231
  778.5619 124 196
  778.5659 124 196
  778.5698 51 81
  778.5737 44 70
  778.5776 44 70
  778.5816 43 68
  778.5855 19 30
  778.5895 7 11
  778.5934 10 16
  778.6013 7 11
  778.7903 7 11
  779.4913 7 11
  779.4952 7 11
  779.4992 17 27
  779.515 20 32
  779.5189 10 16
  779.5228 10 16
  779.5268 14 22
  779.5307 7 11
  779.5425 7 11
//