MassBank Record: MSBNK-RIKEN_IMS-LQA00275
ACCESSION: MSBNK-RIKEN_IMS-LQA00275
RECORD_TITLE: PE(18:1e/18-HETE); 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$NAME: PE(18:1e/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H78NO8P
CH$EXACT_MASS: 767.546502
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C43H78NO8P/c1-3-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-32-29-26-23-20-17-14-13-16-19-22-25-28-31-34-41(45)4-2/h14,16-17,19,23,25-26,28,33,37,41-42,45H,3-13,15,18,20-22,24,27,29-32,34-36,38-40,44H2,1-2H3,(H,47,48)/b17-14-,19-16-,26-23-,28-25-,37-33-
CH$LINK: INCHIKEY
ANCAYQLYUYMKFT-GZPCIZTNSA-N
CH$LINK: PUBCHEM
CID:134718784
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 766.539229
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0029200800-d92d9e594a2ba8f6b6f8
PK$NUM_PEAK: 378
PK$PEAK: m/z int. rel.int.
78.95416 31 11
78.95541 20 7
78.95917 20 7
78.96168 51 18
78.96293 31 11
78.96544 20 7
78.96669 20 7
107.0843 20 7
135.113 20 7
135.1179 20 7
135.1195 31 11
140.0062 20 7
140.0079 51 18
140.0095 31 11
140.0112 71 25
140.0129 41 14
140.0146 31 11
140.0162 31 11
140.0229 20 7
163.1434 20 7
163.1506 31 11
163.1542 20 7
169.1192 20 7
177.0825 20 7
177.0882 20 7
177.0919 20 7
177.0938 20 7
179.0368 31 11
191.1752 20 7
196.0263 31 11
196.0282 31 11
196.0302 20 7
196.0322 61 22
196.0342 31 11
196.0361 82 29
196.0381 61 22
196.0401 102 36
196.0421 41 14
196.0441 41 14
196.046 61 22
196.048 31 11
196.05 20 7
207.1395 31 11
217.1804 31 11
217.1824 20 7
217.1845 41 14
217.1866 112 40
217.1887 92 33
217.1908 31 11
217.1928 82 29
217.1949 61 22
217.197 143 51
217.1991 82 29
217.2012 133 47
217.2032 102 36
217.2053 31 11
217.2074 20 7
217.2095 41 14
231.1466 20 7
235.182 20 7
243.1748 20 7
243.1814 20 7
245.1878 20 7
253.2217 20 7
257.2159 31 11
257.2182 31 11
257.2227 82 29
257.225 41 14
257.2272 82 29
257.2295 92 33
257.2318 51 18
257.234 41 14
257.2386 51 18
257.2431 42 15
257.2521 21 7
259.1657 20 7
259.6293 21 7
260.3755 21 7
260.5623 21 7
261.0066 21 7
261.1616 42 15
261.1662 41 14
261.1685 73 26
261.1707 177 63
261.173 209 74
261.1753 240 85
261.1776 221 78
261.1798 295 104
261.1821 433 153
261.1844 444 157
261.1867 381 135
261.189 254 90
261.1913 253 89
261.1935 297 105
261.1958 254 90
261.1981 169 60
261.2004 137 48
261.2026 106 37
261.2049 32 11
261.2072 41 14
261.2118 11 4
261.2141 20 7
261.2232 11 4
263.1972 11 4
266.4416 11 4
267.2575 31 11
267.2598 41 14
267.2621 61 22
267.2644 41 14
267.2668 31 11
267.2691 51 18
267.2714 71 25
267.2737 51 18
267.276 31 11
267.2783 31 11
267.2806 41 14
267.2829 61 22
267.2852 20 7
267.2875 20 7
273.2138 20 7
273.2208 31 11
273.2302 20 7
275.2279 31 11
275.2303 51 18
275.2326 31 11
275.2349 41 14
275.2373 20 7
275.2396 92 33
275.2419 61 22
275.2443 41 14
275.2466 51 18
275.249 41 14
275.2537 20 7
276.0431 21 7
283.199 20 7
283.2513 20 7
289.2094 21 7
296.0788 21 7
297.2356 21 7
300.2767 21 7
300.2914 21 7
301.1943 20 7
301.1967 73 26
301.1992 42 15
301.2016 93 33
301.2041 190 67
301.2065 169 60
301.209 230 81
301.2114 282 100
301.2139 337 119
301.2163 432 153
301.2188 452 160
301.2212 274 97
301.2237 327 116
301.2261 295 104
301.2286 242 86
301.231 137 48
301.2335 105 37
301.2359 74 26
301.2384 42 15
301.2408 32 11
301.2433 11 4
301.2506 21 7
301.2653 20 7
302.204 20 7
302.2114 20 7
302.2187 11 4
303.2425 20 7
305.2458 20 7
317.2057 31 11
317.2132 20 7
317.2183 20 7
317.2233 20 7
318.2067 20 7
318.2192 20 7
318.2243 31 11
318.2343 20 7
318.2368 22 8
318.2394 61 22
318.2419 31 11
318.262 20 7
319.0479 23 8
319.1159 23 8
319.184 44 16
319.1941 26 9
319.1966 45 16
319.1991 81 29
319.2016 70 25
319.2041 255 90
319.2067 291 103
319.2092 452 160
319.2117 787 278
319.2142 1147 405
319.2167 1315 465
319.2193 1811 640
319.2218 2191 775
319.2243 2719 961
319.2268 2459 869
319.2293 2826 999
319.2319 2392 846
319.2344 1915 677
319.2369 1674 592
319.2394 1344 475
319.2419 917 324
319.2445 619 219
319.247 363 128
319.2495 240 85
319.252 267 94
319.2545 91 32
319.2571 100 35
319.2596 102 36
319.2621 64 23
319.2646 49 17
319.2672 13 5
319.2697 13 5
319.2798 12 4
319.31 13 5
319.3655 13 5
320.2082 11 4
320.2234 41 14
320.2259 31 11
320.2284 22 8
320.231 31 11
320.236 20 7
320.2385 20 7
320.2411 20 7
320.2461 20 7
320.2613 20 7
320.2638 20 7
321.2417 20 7
321.4668 20 7
329.2495 20 7
347.2651 20 7
377.234 20 7
377.2477 20 7
403.264 20 7
403.2697 20 7
403.2753 20 7
403.281 20 7
446.274 31 11
446.2769 71 25
446.2799 82 29
446.2829 102 36
446.2859 61 22
446.2889 82 29
446.2919 102 36
446.2948 173 61
446.2978 204 72
446.3008 163 58
446.3038 214 76
446.3068 92 33
446.3098 122 43
446.3127 163 58
446.3157 112 40
446.3187 133 47
446.3217 133 47
446.3246 92 33
446.3276 41 14
446.3306 51 18
446.3336 20 7
446.3366 31 11
447.3029 20 7
453.5254 21 7
458.929 21 7
462.8548 31 11
462.8669 21 7
464.2491 21 7
464.2613 42 15
464.2704 41 14
464.2765 62 22
464.2796 21 7
464.2826 85 30
464.2856 126 45
464.2887 63 22
464.2917 309 109
464.2948 287 101
464.2978 234 83
464.3008 302 107
464.3039 377 133
464.3069 574 203
464.31 573 203
464.313 476 168
464.316 594 210
464.3191 553 195
464.3221 541 191
464.3252 452 160
464.3282 333 118
464.3312 398 141
464.3343 292 103
464.3373 204 72
464.3404 183 65
464.3434 118 42
464.3464 32 11
464.3495 32 11
464.3525 22 8
464.3556 22 8
464.386 11 4
465.3199 11 4
465.3473 11 4
497.8583 11 4
498.2582 20 7
659.4885 20 7
659.4993 20 7
659.5102 20 7
659.5175 20 7
659.5211 20 7
659.5283 20 7
659.5537 20 7
660.5215 20 7
679.465 20 7
679.498 20 7
679.5128 20 7
692.5137 20 7
692.5397 20 7
765.116 20 7
766.467 31 11
766.4709 34 12
766.4748 23 8
766.4787 74 26
766.4826 45 16
766.4865 104 37
766.4904 129 46
766.4943 210 74
766.4982 297 105
766.5021 413 146
766.506 385 136
766.5099 573 203
766.5139 865 306
766.5178 610 216
766.5217 1521 538
766.5256 1191 421
766.5295 1599 565
766.5334 1765 624
766.5373 1970 696
766.5412 1920 679
766.5451 1853 655
766.549 1730 612
766.5529 1582 559
766.5568 1632 577
766.5607 1559 551
766.5646 1174 415
766.5685 983 347
766.5724 825 292
766.5764 645 228
766.5803 438 155
766.5842 275 97
766.5881 274 97
766.592 250 88
766.5959 125 44
766.5998 101 36
766.6037 74 26
766.6076 36 13
766.6115 50 18
766.6154 95 34
766.6193 23 8
766.6349 12 4
767.4556 12 4
767.4986 31 11
767.5025 20 7
767.5064 20 7
767.5103 31 11
767.5142 31 11
767.5181 61 22
767.522 51 18
767.5259 31 11
767.5298 41 14
767.5377 61 22
767.5416 20 7
767.5455 43 15
767.5494 71 25
767.5533 41 14
767.5573 51 18
767.5612 41 14
767.5651 20 7
767.569 51 18
767.5768 31 11
767.5885 20 7
768.9965 20 7
//