MassBank Record: MSBNK-RIKEN_IMS-LQA00057
ACCESSION: MSBNK-RIKEN_IMS-LQA00057
RECORD_TITLE: PC(16:0e/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$NAME: PC(16:0e/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H80NO8P
CH$EXACT_MASS: 781.562152
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-11-12-13-14-15-16-19-22-25-28-32-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-31-27-24-21-18-17-20-23-26-30-34-43-42(53-43)33-29-9-7-2/h9,17,20-21,24,26,29-30,41-43H,6-8,10-16,18-19,22-23,25,27-28,31-40H2,1-5H3/b20-17-,24-21-,29-9-,30-26-
CH$LINK: INCHIKEY
XHSGENKPTPNVDI-DPFCPUMCSA-N
CH$LINK: PUBCHEM
CID:134778512
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 840.576008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-014i-0012100900-93cd8e69a5cf11c25edc
PK$NUM_PEAK: 303
PK$PEAK: m/z int. rel.int.
78.96176 20 9
111.0793 41 19
111.0852 20 9
121.0689 20 9
121.1 20 9
151.1101 20 9
163.1472 20 9
175.1485 31 14
175.1503 20 9
177.0921 20 9
189.1228 31 14
189.1247 20 9
189.1286 20 9
189.1364 20 9
201.1524 20 9
201.1564 31 14
201.1604 20 9
207.1214 20 9
207.1255 82 37
207.1275 51 23
207.1295 102 47
207.1316 133 61
207.1336 112 51
207.1356 143 65
207.1377 184 84
207.1397 102 47
207.1417 184 84
207.1438 173 79
207.1458 102 47
207.1478 71 32
207.1498 51 23
207.1559 31 14
207.158 31 14
207.1661 20 9
219.127 31 14
219.1291 41 19
219.1312 41 19
219.1333 61 28
219.1354 51 23
219.1375 71 32
219.1396 92 42
219.1417 31 14
219.1438 71 32
219.1458 82 37
219.1479 61 28
219.15 41 19
219.1542 20 9
219.1605 20 9
220.1412 20 9
220.1475 31 14
220.1496 20 9
220.1517 20 9
221.1514 20 9
235.1346 31 14
235.1368 20 9
235.1433 20 9
247.1295 31 14
247.1428 20 9
248.1286 41 19
248.1308 71 32
248.1331 61 28
248.1353 122 56
248.1375 112 51
248.1397 102 47
248.142 82 37
248.1442 122 56
248.1464 92 42
248.1486 51 23
248.1508 102 47
248.1553 20 9
255.1971 20 9
255.1994 92 42
255.2016 20 9
255.2039 51 23
255.2061 61 28
255.2084 61 28
255.2107 92 42
255.2129 102 47
255.2152 71 32
255.2174 51 23
255.2197 82 37
255.2219 41 19
255.2264 20 9
255.2309 31 14
255.2354 31 14
255.2377 20 9
273.2188 20 9
273.2211 20 9
273.2234 31 14
273.2258 20 9
273.2281 20 9
299.1778 20 9
299.1802 20 9
299.1876 41 19
299.19 71 32
299.1924 71 32
299.1949 71 32
299.1973 82 37
299.1998 122 56
299.2022 82 37
299.2047 92 42
299.2071 92 42
299.2095 82 37
299.212 102 47
299.2144 41 19
299.2168 31 14
299.2193 31 14
316.1715 21 10
316.2167 21 10
316.563 21 10
317.0804 21 10
317.113 21 10
317.1809 21 10
317.1859 73 33
317.1884 63 29
317.1909 42 19
317.1935 107 49
317.196 158 72
317.1985 267 122
317.201 417 190
317.2035 420 192
317.206 549 250
317.2085 645 294
317.2111 517 236
317.2136 539 246
317.2161 634 289
317.2186 646 295
317.2211 505 230
317.2236 377 172
317.2261 236 108
317.2286 279 127
317.2312 129 59
317.2337 75 34
317.2362 75 34
317.2412 54 25
317.2437 22 10
317.2462 11 5
317.3015 11 5
317.6635 11 5
318.1894 11 5
318.2196 20 9
318.2271 11 5
377.2289 20 9
377.2316 20 9
377.2371 20 9
377.2426 41 19
377.2508 41 19
377.2563 20 9
377.2617 41 19
448.3006 61 28
448.3036 82 37
448.3066 61 28
448.3096 31 14
448.3126 133 61
448.3156 61 28
448.3185 102 47
448.3215 82 37
448.3245 61 28
448.3275 61 28
448.3305 71 32
448.3335 71 32
448.3365 51 23
448.3394 31 14
448.3454 20 9
448.3514 31 14
460.9933 21 10
462.8553 21 10
466.1943 21 10
466.2918 42 19
466.2949 31 14
466.301 42 19
466.304 94 43
466.307 146 67
466.3101 52 24
466.3131 239 109
466.3162 252 115
466.3192 252 115
466.3223 285 130
466.3253 286 130
466.3284 350 160
466.3314 350 160
466.3345 372 170
466.3375 307 140
466.3405 298 136
466.3436 319 146
466.3466 264 120
466.3497 191 87
466.3528 95 43
466.3558 95 43
466.3588 84 38
466.3619 53 24
466.3649 21 10
466.368 11 5
466.3741 21 10
467.3283 20 9
467.3405 11 5
467.3558 20 9
764.1258 20 9
764.1297 41 19
766.4287 20 9
766.4404 20 9
766.46 20 9
766.4717 12 5
766.4756 12 5
766.4795 12 5
766.4834 78 36
766.4873 46 21
766.4912 46 21
766.4951 233 106
766.499 381 174
766.5029 352 161
766.5068 491 224
766.5107 846 386
766.5146 817 373
766.5186 972 443
766.5225 1382 630
766.5264 1299 593
766.5303 1291 589
766.5342 1802 822
766.5381 2002 913
766.542 2133 973
766.5459 2168 989
766.5498 2190 999
766.5537 2102 959
766.5576 1861 849
766.5615 1610 734
766.5654 1136 518
766.5693 962 439
766.5732 850 388
766.5771 747 341
766.5811 495 226
766.585 340 155
766.5889 321 146
766.5928 248 113
766.5967 150 68
766.6006 75 34
766.6045 127 58
766.6084 75 34
766.6123 49 22
766.6162 38 17
766.6201 13 6
766.6514 13 6
766.7139 12 5
767.0812 14 6
767.4876 20 9
767.4994 20 9
767.5072 20 9
767.5189 20 9
767.5228 41 19
767.5267 41 19
767.5306 20 9
767.5345 51 23
767.5385 41 19
767.5424 31 14
767.5463 41 19
767.5502 31 14
767.558 33 15
767.5619 41 19
767.5658 31 14
767.5697 31 14
767.5737 31 14
767.5815 20 9
767.5893 20 9
781.4703 20 9
781.4742 31 14
781.494 31 14
781.5058 20 9
781.5098 20 9
781.5334 31 14
781.5413 20 9
781.5689 20 9
793.5309 20 9
840.4948 20 9
840.4988 20 9
840.5193 21 10
840.5234 41 19
840.5275 62 28
840.5316 72 33
840.5356 103 47
840.5397 21 10
840.5439 113 52
840.548 82 37
840.5521 124 57
840.5562 155 71
840.5602 123 56
840.5643 176 80
840.5684 135 62
840.5725 52 24
840.5766 113 52
840.5807 92 42
840.5848 102 47
840.5889 153 70
840.593 133 61
840.597 163 74
840.6011 122 56
840.6052 143 65
840.6093 51 23
840.6134 51 23
840.6175 71 32
840.6216 20 9
840.6257 31 14
840.6339 41 19
840.6461 20 9
//
