MassBank Record: MSBNK-RIKEN_IMS-LQA00036
ACCESSION: MSBNK-RIKEN_IMS-LQA00036
RECORD_TITLE: PC(16:0/14,15-EpETE); 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$NAME: PC(16:0/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H78NO9P
CH$EXACT_MASS: 795.541417
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C44H78NO9P/c1-6-8-10-11-12-13-14-15-16-20-23-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-24-21-18-17-19-22-25-29-33-42-41(54-42)32-28-9-7-2/h9,17,19,21,24-25,28-29,40-42H,6-8,10-16,18,20,22-23,26-27,30-39H2,1-5H3/b19-17-,24-21-,28-9-,29-25-
CH$LINK: INCHIKEY
ZLWGMSZHTGSWCQ-WHEAQKEKSA-N
CH$LINK: PUBCHEM
CID:134784631
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 854.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-001i-0042000900-65c9ced2c30001ef2dda
PK$NUM_PEAK: 457
PK$PEAK: m/z int. rel.int.
78.95807 20 6
78.96058 20 6
78.96309 20 6
78.96434 20 6
78.96559 20 6
78.96685 20 6
93.0697 20 6
111.0838 20 6
121.0984 20 6
121.1015 31 9
121.1078 31 9
147.1164 20 6
152.9996 20 6
161.1278 20 6
163.1472 31 9
163.1508 20 6
163.1526 20 6
163.1562 20 6
163.1581 20 6
163.1617 20 6
168.0312 20 6
168.0367 71 20
168.0385 31 9
168.0403 51 14
168.0422 51 14
168.044 31 9
168.0458 31 9
168.0477 51 14
168.0513 20 6
168.0532 20 6
173.353 20 6
175.1373 31 9
175.1391 20 6
175.141 20 6
175.1429 20 6
175.1447 31 9
175.1466 51 14
175.1485 92 25
175.1503 102 28
175.1559 31 9
175.1578 31 9
179.1088 20 6
189.1228 31 9
189.1267 31 9
189.1616 20 6
191.1091 20 6
201.1604 61 17
201.1644 20 6
201.1664 20 6
201.1684 51 14
201.1704 20 6
201.1724 20 6
201.1744 20 6
201.1764 20 6
203.1324 20 6
203.1525 20 6
205.122 21 6
206.0527 21 6
207.0909 21 6
207.1234 52 14
207.1255 51 14
207.1275 135 37
207.1295 115 32
207.1316 166 46
207.1336 271 75
207.1356 270 75
207.1377 281 78
207.1397 403 111
207.1417 414 114
207.1438 372 103
207.1458 239 66
207.1478 114 32
207.1498 93 26
207.1519 31 9
207.1539 62 17
207.158 21 6
208.142 20 6
219.1228 20 6
219.1249 20 6
219.127 82 23
219.1291 71 20
219.1312 92 25
219.1333 61 17
219.1354 204 56
219.1375 112 31
219.1396 122 34
219.1416 173 48
219.1437 122 34
219.1458 102 28
219.1479 71 20
219.15 92 25
219.1521 31 9
219.1542 31 9
219.1667 20 6
220.1349 31 9
220.1433 31 9
220.1475 31 9
220.1496 51 14
221.1472 20 6
221.1514 20 6
221.1556 20 6
224.0607 41 11
224.0628 122 34
224.0649 92 25
224.0671 61 17
224.0692 20 6
224.0713 82 23
224.0734 122 34
224.0755 92 25
224.0776 31 9
224.0797 31 9
224.084 20 6
224.0882 20 6
235.1216 20 6
235.1238 31 9
235.1259 20 6
235.1324 61 17
235.1454 20 6
235.1541 20 6
235.1562 20 6
247.1183 20 6
247.1272 41 11
247.1339 31 9
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247.1383 51 14
247.1405 20 6
248.1219 20 6
248.1264 82 23
248.1286 61 17
248.1308 82 23
248.133 194 54
248.1353 102 28
248.1375 102 28
248.1397 112 31
248.1419 184 51
248.1441 194 54
248.1464 194 54
248.1486 163 45
248.1508 61 17
248.153 31 9
248.1552 51 14
248.1575 20 6
248.1597 51 14
248.1619 20 6
248.1708 20 6
254.4268 20 6
254.4381 20 6
254.4538 20 6
255.1565 22 6
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255.1994 20 6
255.2016 84 23
255.2039 31 9
255.2061 91 25
255.2084 122 34
255.2106 195 54
255.2129 207 57
255.2151 335 93
255.2174 425 118
255.2196 530 147
255.2219 833 230
255.2241 1005 278
255.2264 1094 302
255.2287 1445 400
255.2309 1643 454
255.2332 1573 435
255.2354 1715 474
255.2377 1328 367
255.2399 1049 290
255.2422 957 265
255.2444 407 113
255.2467 386 107
255.2489 281 78
255.2512 200 55
255.2534 81 22
255.2557 70 19
255.258 35 10
255.2602 82 23
255.2625 22 6
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255.3256 11 3
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255.8715 11 3
256.2147 12 3
256.2327 20 6
273.1884 20 6
273.2024 20 6
273.2164 20 6
273.2187 71 20
273.2211 20 6
273.2234 61 17
273.2281 31 9
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273.2327 41 11
273.235 31 9
281.1893 20 6
281.1964 20 6
289.2193 20 6
299.185 31 9
299.1875 82 23
299.1899 61 17
299.1924 71 20
299.1948 112 31
299.1972 122 34
299.1997 133 37
299.2021 286 79
299.2046 184 51
299.207 112 31
299.2094 204 56
299.2119 71 20
299.2143 71 20
299.2168 41 11
299.2192 74 20
299.2241 20 6
299.2314 20 6
315.2263 22 6
316.4174 21 6
317.1682 22 6
317.1783 42 12
317.1808 11 3
317.1833 23 6
317.1859 11 3
317.1884 66 18
317.1909 101 28
317.1934 269 74
317.1959 326 90
317.1984 506 140
317.2009 632 175
317.2034 905 250
317.2059 1064 294
317.2084 1199 332
317.211 1154 319
317.2135 1245 344
317.216 1400 387
317.2185 1007 278
317.221 784 217
317.2235 497 137
317.226 451 125
317.2285 306 85
317.2311 203 56
317.2336 101 28
317.2361 91 25
317.2386 102 28
317.2411 102 28
317.2436 23 6
317.2462 23 6
317.2487 12 3
317.2587 11 3
317.314 11 3
317.5905 11 3
318.076 20 6
318.1968 11 3
318.2119 20 6
318.2169 43 12
318.222 20 6
391.2311 31 9
438.5817 20 6
440.9636 20 6
462.2603 20 6
462.2785 20 6
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462.2876 61 17
462.2906 51 14
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462.2997 51 14
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480.2916 189 52
480.2947 199 55
480.2978 284 79
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480.338 31 9
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542.2622 41 11
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542.272 61 17
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709.4512 20 6
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780.4761 460 127
780.48 514 142
780.484 846 234
780.4879 978 270
780.4919 1050 290
780.4958 1551 429
780.4998 1767 489
780.5037 2046 566
780.5076 2526 698
780.5116 2623 725
780.5155 2612 722
780.5195 3613 999
780.5234 2824 781
780.5273 3369 932
780.5313 3280 907
780.5352 2661 736
780.5392 3014 833
780.5431 2833 783
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780.551 1556 430
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780.5589 932 258
780.5628 670 185
780.5668 649 179
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854.5999 84 23
854.604 63 17
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854.6164 92 25
854.6205 62 17
854.6246 20 6
//
