ACCESSION: MSBNK-RIKEN_IMS-LQA00085
RECORD_TITLE: PC(16:1/17-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$NAME: PC(16:1/17-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₇₈NO₉P
CH$EXACT_MASS: 819.541417
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C=C\C(O)C\C=C/CC
CH$IUPAC: InChI=1S/C46H78NO9P/c1-6-8-10-11-12-13-14-16-20-23-26-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-27-24-21-18-15-17-19-22-25-28-32-36-43(48)35-31-9-7-2/h9,13-14,17-19,21,25,27-28,30-32,36,43-44,48H,6-8,10-12,15-16,20,22-24,26,29,33-35,37-42H2,1-5H3/b14-13-,19-17-,21-18-,28-25-,30-27-,31-9-,36-32-
CH$LINK: INCHIKEY RSEHKUGMHMWOEO-LFDYWSLISA-N
CH$LINK: PUBCHEM CID:134764964

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$FOCUSED_ION: PRECURSOR_M/Z 878.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0020000090-fc59cd838f10e0505242
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
  173.1353 10 39
  201.1639 20 77
  201.1659 15 58
  203.1118 10 39
  224.056 10 39
  224.0686 10 39
  227.1714 10 39
  245.1498 15 58
  245.152 15 58
  245.1543 10 39
  245.1565 20 77
  245.1587 10 39
  253.1966 20 77
  253.1988 10 39
  253.2056 51 197
  253.2078 46 178
  253.2101 71 275
  253.2123 112 434
  253.2146 107 414
  253.2168 87 337
  253.219 71 275
  253.2213 82 318
  253.2235 66 256
  253.2258 31 120
  253.228 46 178
  253.2303 31 120
  253.2325 15 58
  253.2348 20 77
  253.2415 10 39
  279.2235 10 39
  281.217 20 77
  281.2193 10 39
  281.2264 10 39
  281.2288 20 77
  281.2312 25 97
  281.243 15 58
  295.2194 10 39
  325.2085 10 39
  325.2187 10 39
  325.2263 10 39
  325.2365 10 39
  343.1983 10 39
  343.2088 10 39
  343.2114 15 58
  343.214 20 77
  343.2166 41 159
  343.2192 15 58
  343.2218 36 139
  343.2245 36 139
  343.2271 31 120
  343.2297 25 97
  343.2323 41 159
  343.2349 31 120
  343.2375 15 58
  343.2401 20 77
  343.2427 20 77
  460.2741 10 39
  460.2772 10 39
  478.264 10 39
  478.2763 10 39
  478.2825 10 39
  478.2948 10 39
  478.301 20 77
  478.3041 15 58
  478.3072 10 39
  478.3134 10 39
  478.3164 20 77
  568.3025 10 39
  568.3361 10 39
  691.4133 10 39
  733.4379 10 39
  733.4493 10 39
  733.4608 10 39
  733.4646 10 39
  734.4279 10 39
  734.4393 10 39
  734.4508 10 39
  735.4454 10 39
  804.4399 10 39
  804.4479 15 58
  804.4559 15 58
  804.4599 10 39
  804.4639 15 58
  804.468 10 39
  804.4719 57 221
  804.476 57 221
  804.4799 103 399
  804.4839 134 519
  804.4879 98 379
  804.4919 103 399
  804.496 119 461
  804.4999 212 821
  804.504 176 681
  804.5079 217 840
  804.512 224 867
  804.5159 203 786
  804.52 192 743
  804.524 151 585
  804.528 248 960
  804.532 181 701
  804.5359 258 999
  804.54 139 538
  804.5439 192 743
  804.548 129 500
  804.552 98 379
  804.556 118 457
  804.56 47 182
  804.564 71 275
  804.568 66 256
  804.572 36 139
  804.576 20 77
  804.58 20 77
  804.584 15 58
  804.596 10 39
  804.608 10 39
  805.5007 10 39
  805.5208 10 39
  805.5288 10 39
  805.5408 10 39
  805.5528 10 39
  818.5357 10 39
  818.5478 10 39
  818.564 10 39
  878.4876 15 58
  878.4918 10 39
  878.5085 20 77
  878.5127 10 39
  878.5168 20 77
  878.5211 10 39
  878.5252 15 58
  878.5294 10 39
  878.5336 20 77
  878.5378 20 77
  878.5419 31 120
  878.5461 31 120
  878.5503 25 97
  878.5545 25 97
  878.5587 41 159
  878.5629 15 58
  878.5671 10 39
  878.5712 10 39
  878.5754 56 217
  878.5796 15 58
  878.5838 20 77
  878.588 10 39
  878.5922 10 39
  878.5963 20 77
  878.6005 10 39
//