MassBank Record: MSBNK-RIKEN_IMS-LQA00197
ACCESSION: MSBNK-RIKEN_IMS-LQA00197
RECORD_TITLE: PE(16:1/13-HODE); 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$NAME: PE(16:1/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C39H72NO9P
CH$EXACT_MASS: 729.494467
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C39H72NO9P/c1-3-5-7-8-9-10-11-12-13-16-19-22-26-30-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)31-27-23-20-17-14-15-18-21-25-29-36(41)28-24-6-4-2/h10-11,18,21,25,29,36-37,41H,3-9,12-17,19-20,22-24,26-28,30-35,40H2,1-2H3,(H,44,45)/b11-10-,21-18-,29-25+
CH$LINK: INCHIKEY
OGMSPCSYRLGBIK-CDWHNJLCSA-N
CH$LINK: PUBCHEM
CID:134755028
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 728.4871934
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udj-0090000500-f89992120868c43d5e76
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
140.0088 20 43
195.1225 20 43
195.1324 31 67
195.1363 71 154
195.1383 31 67
195.1402 20 43
195.1442 20 43
195.1481 20 43
195.1521 31 67
196.0322 51 111
227.1955 21 46
247.1699 21 46
252.1997 21 46
252.4261 21 46
252.4328 21 46
252.8949 21 46
253.1979 31 67
253.2001 124 269
253.2023 72 156
253.2046 135 293
253.2068 189 410
253.2091 271 589
253.2113 324 704
253.2136 326 708
253.2158 336 730
253.2181 430 934
253.2203 346 751
253.2226 284 617
253.2248 294 638
253.2271 220 478
253.2293 84 182
253.2315 94 204
253.2338 42 91
253.236 21 46
253.2383 32 69
253.2405 32 69
253.2428 21 46
253.2899 21 46
254.2205 20 43
255.2338 20 43
277.2036 20 43
277.2107 41 89
277.213 20 43
277.2154 31 67
277.2177 31 67
277.2201 41 89
277.2224 31 67
277.2248 31 67
277.2271 41 89
277.2295 31 67
277.2342 21 46
279.2324 21 46
283.2645 20 43
293.1982 21 46
293.2103 20 43
294.3082 21 46
294.9912 21 46
295.2021 20 43
295.2046 21 46
295.207 41 89
295.2094 52 113
295.2118 73 159
295.2143 176 382
295.2167 168 365
295.2191 157 341
295.2215 356 773
295.2239 345 749
295.2264 460 999
295.2288 251 545
295.2312 344 747
295.2336 282 612
295.2361 210 456
295.2385 125 271
295.2409 73 159
295.2433 73 159
295.2458 83 180
295.2482 42 91
295.2506 31 67
295.2531 21 46
295.2555 21 46
450.2486 20 43
450.2606 20 43
450.2665 20 43
474.2516 20 43
492.2567 31 67
492.2755 20 43
492.2818 31 67
492.2849 20 43
492.2911 20 43
726.2076 21 46
728.4147 20 43
728.4376 20 43
728.4413 72 156
728.4452 51 111
728.449 93 202
728.4528 123 267
728.4566 114 248
728.4604 189 410
728.4642 51 111
728.468 250 543
728.4718 240 521
728.4756 198 430
728.4794 272 591
728.4833 274 595
728.4871 274 595
728.4908 275 597
728.4947 306 665
728.4985 282 612
728.5023 116 252
728.5061 189 410
728.5099 156 339
728.5137 199 432
728.5175 178 387
728.5214 73 159
728.5251 105 228
728.5289 62 135
728.5328 52 113
728.5366 20 43
728.5404 31 67
728.5442 61 132
728.548 20 43
728.5556 20 43
728.8908 20 43
729.4623 20 43
//