ACCESSION: MSBNK-RIKEN_IMS-LQA00171
RECORD_TITLE: PE(16:0/10-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$NAME: PE(16:0/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₄NO₉P
CH$EXACT_MASS: 779.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO9P/c1-3-5-7-9-11-13-15-16-17-19-21-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-23-22-25-29-33-40(45)32-28-24-20-18-14-12-10-8-6-4-2/h6,8,12,14,20,23-25,27-29,32,40-41,45H,3-5,7,9-11,13,15-19,21-22,26,30-31,33-39,44H2,1-2H3,(H,48,49)/b8-6-,14-12-,24-20-,27-23-,29-25-,32-28+
CH$LINK: INCHIKEY TYFNAKQVZXNPDN-UQRKTCNDSA-N
CH$LINK: PUBCHEM CID:134769176

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$SPLASH: splash10-004i-0141000900-79cb3f702321ef6f41e6
PK$NUM_PEAK: 223
PK$PEAK: m/z int. rel.int.
  78.96145 20 24
  78.96898 20 24
  119.1018 20 24
  121.0639 20 24
  121.0654 20 24
  137.0995 20 24
  140.0059 20 24
  140.0076 20 24
  140.0093 20 24
  153.0777 20 24
  153.083 20 24
  153.0847 51 61
  153.0865 112 133
  153.0882 71 85
  153.09 122 145
  153.0917 102 121
  153.0934 153 182
  153.0952 71 85
  153.0969 82 98
  153.0987 31 37
  153.1022 41 49
  153.1039 20 24
  153.1057 20 24
  153.1074 20 24
  153.1161 20 24
  161.1184 20 24
  161.1238 20 24
  161.1292 31 37
  161.1309 41 49
  161.1363 31 37
  161.1381 31 37
  161.1417 20 24
  161.1435 20 24
  181.0737 31 37
  181.0757 20 24
  181.0775 20 24
  181.0813 51 61
  181.0833 61 73
  181.0851 71 85
  181.087 51 61
  181.0889 61 73
  181.0908 41 49
  181.0927 31 37
  181.0946 31 37
  181.0965 31 37
  184.1167 20 24
  190.1346 20 24
  190.1404 31 37
  196.0299 31 37
  196.0339 41 49
  196.0359 41 49
  196.0378 41 49
  196.0398 31 37
  196.0418 61 73
  196.0477 20 24
  196.0536 20 24
  227.1714 20 24
  227.1778 20 24
  227.1842 20 24
  243.2097 20 24
  246.9825 21 25
  247.1711 21 25
  247.1755 21 25
  253.1967 21 25
  254.442 21 25
  255.2079 21 25
  255.2124 21 25
  255.2146 84 100
  255.2169 62 74
  255.2191 126 150
  255.2214 148 176
  255.2236 388 462
  255.2259 285 339
  255.2281 477 568
  255.2304 467 556
  255.2326 392 467
  255.2349 552 657
  255.2372 360 429
  255.2394 370 441
  255.2417 253 301
  255.2439 95 113
  255.2462 117 139
  255.2484 74 88
  255.2507 53 63
  255.2529 42 50
  255.2552 21 25
  255.2574 11 13
  255.2642 11 13
  255.704 11 13
  256.2367 20 24
  257.2383 11 13
  258.5752 11 13
  271.2394 11 13
  281.2077 20 24
  281.2101 20 24
  281.2148 61 73
  281.2172 82 98
  281.2195 133 158
  281.2219 92 110
  281.2243 71 85
  281.2266 153 182
  281.229 122 145
  281.2314 92 110
  281.2337 82 98
  281.2361 92 110
  281.2385 61 73
  281.2408 31 37
  281.2432 20 24
  281.2456 41 49
  281.2527 41 49
  299.1943 20 24
  299.2162 20 24
  299.2211 41 49
  299.2285 20 24
  299.2431 41 49
  325.2037 20 24
  325.2063 31 37
  325.2088 41 49
  325.2114 51 61
  325.2139 41 49
  325.2165 51 61
  325.219 51 61
  325.2215 61 73
  325.2241 92 110
  325.2292 41 49
  325.2317 41 49
  343.2065 41 49
  343.2091 41 49
  343.2118 41 49
  343.2144 31 37
  343.217 102 121
  343.2196 122 145
  343.2222 214 255
  343.2248 235 280
  343.2274 133 158
  343.23 122 145
  343.2327 235 280
  343.2353 163 194
  343.2379 92 110
  343.2405 61 73
  343.2431 71 85
  343.2457 82 98
  343.2484 41 49
  343.2509 31 37
  343.2536 31 37
  434.2512 20 24
  434.26 20 24
  434.2659 20 24
  434.2717 20 24
  434.2805 20 24
  452.252 31 37
  452.255 51 61
  452.258 20 24
  452.261 71 85
  452.264 31 37
  452.267 51 61
  452.27 31 37
  452.273 112 133
  452.276 112 133
  452.279 82 98
  452.282 61 73
  452.285 133 158
  452.288 82 98
  452.291 41 49
  452.294 112 133
  452.297 20 24
  452.3 31 37
  452.306 20 24
  522.2496 20 24
  522.2593 20 24
  540.2855 20 24
  704.5211 31 37
  776.0671 20 24
  776.1929 21 25
  778.4312 51 61
  778.4351 52 62
  778.4391 83 99
  778.443 42 50
  778.447 21 25
  778.4509 76 90
  778.4548 97 115
  778.4587 54 64
  778.4627 96 114
  778.4666 154 183
  778.4706 156 186
  778.4745 474 564
  778.4785 420 500
  778.4824 300 357
  778.4863 465 554
  778.4903 456 543
  778.4942 571 680
  778.4982 526 626
  778.5021 628 748
  778.506 785 935
  778.5099 569 678
  778.5139 839 999
  778.5178 535 637
  778.5218 723 861
  778.5257 624 743
  778.5296 568 676
  778.5336 522 622
  778.5375 266 317
  778.5414 356 424
  778.5454 199 237
  778.5493 200 238
  778.5533 156 186
  778.5572 76 90
  778.5612 66 79
  778.5651 67 80
  778.569 32 38
  778.5729 11 13
  778.5769 21 25
  778.5808 11 13
  778.5887 22 26
  778.6399 11 13
  779.4866 20 24
  779.4984 31 37
  779.5063 31 37
  779.5103 31 37
  779.522 20 24
  779.526 20 24
  779.5378 20 24
  779.5417 20 24
//