ACCESSION: MSBNK-RIKEN_IMS-LQA00255
RECORD_TITLE: PE(18:1/14-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$NAME: PE(18:1/14-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₆NO₉P
CH$EXACT_MASS: 805.525767
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H76NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-21-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-33-29-25-22-19-18-20-23-27-31-35-42(47)34-30-26-10-8-6-4-2/h6,8,14-15,18-19,23,25-27,29-31,35,42-43,47H,3-5,7,9-13,16-17,20-22,24,28,32-34,36-41,46H2,1-2H3,(H,50,51)/b8-6-,15-14-,19-18-,27-23-,29-25-,30-26-,35-31+
CH$LINK: INCHIKEY ICJGHZQONDYIPI-LEASTBJSSA-N
CH$LINK: PUBCHEM CID:134737438

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$FOCUSED_ION: PRECURSOR_M/Z 804.5184935
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0042000090-33a211209f45a152af83
PK$NUM_PEAK: 237
PK$PEAK: m/z int. rel.int.
  109.1042 7 33
  140.0145 7 33
  161.1311 7 33
  161.1329 7 33
  161.1365 7 33
  161.1383 14 66
  161.1401 7 33
  163.2876 7 33
  189.1244 7 33
  189.1322 7 33
  189.138 7 33
  196.0341 7 33
  196.0361 10 47
  196.038 10 47
  196.04 10 47
  196.042 7 33
  196.0459 7 33
  205.1157 10 47
  205.1177 17 80
  205.1197 10 47
  205.1217 17 80
  205.1237 20 94
  205.1278 10 47
  205.1318 7 33
  205.1338 7 33
  227.1886 7 33
  227.1907 7 33
  227.1971 10 47
  227.1992 10 47
  227.2013 7 33
  227.2035 14 66
  227.2056 7 33
  227.2099 7 33
  233.1113 7 33
  234.1185 7 33
  234.1206 10 47
  234.1249 7 33
  234.1271 10 47
  234.1292 7 33
  234.1314 10 47
  234.1336 7 33
  234.1357 7 33
  234.1422 7 33
  253.2036 7 33
  253.2058 7 33
  253.2081 24 113
  253.2103 7 33
  253.2126 17 80
  253.2148 17 80
  253.2171 24 113
  253.2193 7 33
  253.2216 17 80
  253.226 7 33
  255.2238 7 33
  255.226 14 66
  255.2283 17 80
  255.2305 10 47
  255.2328 7 33
  255.2351 10 47
  255.2373 7 33
  255.2396 14 66
  255.2418 10 47
  256.2414 7 33
  257.2339 7 33
  267.232 7 33
  281.2102 7 33
  281.2149 7 33
  281.2173 24 113
  281.2197 7 33
  281.222 14 66
  281.2244 24 113
  281.2268 34 160
  281.2291 31 146
  281.2315 24 113
  281.2339 54 254
  281.2362 48 226
  281.2386 61 287
  281.241 82 386
  281.2433 88 415
  281.2457 88 415
  281.2481 99 467
  281.2504 105 495
  281.2528 75 353
  281.2552 82 386
  281.2575 61 287
  281.2599 54 254
  281.2623 27 127
  281.2646 14 66
  281.267 7 33
  281.2693 14 66
  281.2717 7 33
  282.2428 7 33
  282.2594 10 47
  282.2831 7 33
  297.233 7 33
  299.2335 10 47
  299.2676 7 33
  325.2064 7 33
  325.2115 10 47
  325.214 14 66
  325.2166 7 33
  325.2191 10 47
  325.2216 14 66
  325.2242 7 33
  325.2293 10 47
  325.2344 7 33
  327.2222 7 33
  327.2273 7 33
  327.2324 7 33
  327.2375 7 33
  342.1775 7 33
  343.1988 7 33
  343.2014 10 47
  343.204 7 33
  343.2066 27 127
  343.2092 7 33
  343.2119 7 33
  343.2145 31 146
  343.2171 48 226
  343.2197 48 226
  343.2223 51 240
  343.2249 82 386
  343.2275 44 207
  343.2302 71 335
  343.2328 34 160
  343.2354 41 193
  343.238 41 193
  343.2406 27 127
  343.2432 10 47
  343.2458 14 66
  343.2484 10 47
  343.2511 14 66
  343.2589 7 33
  389.2072 7 33
  460.2779 10 47
  460.2839 10 47
  460.293 10 47
  462.3052 7 33
  463.2523 7 33
  478.2679 14 66
  478.274 14 66
  478.2771 10 47
  478.2802 20 94
  478.2833 14 66
  478.2894 14 66
  478.2925 14 66
  478.2956 10 47
  478.2987 20 94
  478.3018 24 113
  478.311 14 66
  478.3265 10 47
  522.2625 7 33
  540.2658 7 33
  714.0392 7 33
  717.4214 14 66
  717.4516 7 33
  717.463 7 33
  717.5045 7 33
  719.4371 7 33
  719.4598 20 94
  719.4636 10 47
  719.475 7 33
  719.4825 10 47
  719.4863 14 66
  719.4939 24 113
  719.5015 17 80
  719.5052 17 80
  719.5166 10 47
  719.5317 7 33
  730.5076 7 33
  730.5114 7 33
  730.5305 7 33
  730.5724 7 33
  730.5762 7 33
  804.4255 7 33
  804.4375 10 47
  804.4455 17 80
  804.4536 34 160
  804.4575 24 113
  804.4615 37 174
  804.4655 44 207
  804.4695 41 193
  804.4735 41 193
  804.4775 65 306
  804.4816 75 353
  804.4855 113 532
  804.4896 110 518
  804.4935 89 419
  804.4976 120 565
  804.5015 117 551
  804.5056 137 646
  804.5095 151 712
  804.5135 99 467
  804.5176 199 938
  804.5215 147 693
  804.5256 212 999
  804.5295 130 613
  804.5336 175 825
  804.5376 157 740
  804.5416 160 754
  804.5456 136 641
  804.5496 109 514
  804.5536 88 415
  804.5576 58 273
  804.5616 54 254
  804.5656 24 113
  804.5696 31 146
  804.5736 27 127
  804.5776 37 174
  804.5816 37 174
  804.5856 7 33
  804.5936 14 66
  805.4583 10 47
  805.4663 10 47
  805.4703 17 80
  805.4744 14 66
  805.4783 7 33
  805.4824 10 47
  805.4863 20 94
  805.4904 10 47
  805.4944 14 66
  805.4984 14 66
  805.5024 27 127
  805.5063 10 47
  805.5104 20 94
  805.5144 17 80
  805.5184 17 80
  805.5224 14 66
  805.5264 10 47
  805.5304 14 66
  805.5344 7 33
  805.5464 10 47
  805.5504 7 33
  805.5544 14 66
  805.5584 7 33
  805.5624 7 33
  805.5665 7 33
//