MassBank Record: MSBNK-RIKEN_IMS-LQA00085
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
//