MassBank Record: MSBNK-RIKEN_IMS-LQA00243
ACCESSION: MSBNK-RIKEN_IMS-LQA00243
RECORD_TITLE: PE(18:0/8-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$NAME: PE(18:0/8-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H78NO9P
CH$EXACT_MASS: 783.541417
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H78NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-26-29-33-40(45)32-28-24-22-20-14-12-10-8-6-4-2/h12,14,22,24,26,28-29,32,40-41,45H,3-11,13,15-21,23,25,27,30-31,33-39,44H2,1-2H3,(H,48,49)/b14-12-,24-22-,29-26-,32-28-
CH$LINK: INCHIKEY
WLMHYPMYGGRQPU-WXSNLAGYSA-N
CH$LINK: PUBCHEM
CID:134776227
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 782.5341436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0143000900-f4e7b32405b75b4352f6
PK$NUM_PEAK: 426
PK$PEAK: m/z int. rel.int.
78.959 31 17
78.96402 31 17
78.96652 20 11
109.0688 20 11
111.079 41 23
111.0865 20 11
122.0098 20 11
127.0703 20 11
127.0719 20 11
127.0751 20 11
127.0766 51 29
127.0798 51 29
127.0814 31 17
127.083 20 11
140.0061 51 29
140.0078 31 17
140.0111 31 17
140.0128 31 17
140.0145 41 23
152.9732 20 11
152.9855 20 11
152.989 20 11
152.9907 20 11
152.9942 51 29
152.9959 41 23
152.9977 20 11
152.9994 31 17
153.0012 31 17
153.0064 20 11
154.5917 21 12
154.5988 21 12
155.0587 11 6
155.0623 53 30
155.064 94 53
155.0658 148 83
155.0675 137 77
155.0693 157 88
155.071 209 117
155.0728 168 94
155.0746 177 99
155.0763 115 65
155.0781 62 35
155.0798 52 29
155.0816 63 35
155.0833 32 18
155.0851 11 6
155.0921 11 6
155.0939 11 6
163.1416 20 11
163.1434 41 23
163.1452 41 23
163.147 41 23
163.1488 112 63
163.1506 51 29
163.1524 20 11
163.1542 102 57
174.9784 20 11
184.3257 20 11
191.1441 20 11
191.1519 20 11
195.4243 20 11
196.0263 20 11
196.0303 20 11
196.0323 20 11
196.0342 51 29
196.0362 31 17
196.0382 102 57
196.0402 41 23
196.0441 61 34
196.0461 41 23
196.054 20 11
203.1664 20 11
203.1724 31 17
203.1745 31 17
203.1765 31 17
203.1785 31 17
203.1805 41 23
203.1825 51 29
203.1865 51 29
203.1885 20 11
207.1802 20 11
253.2062 20 11
253.2129 41 23
253.2152 20 11
253.2174 20 11
253.2219 31 17
253.2241 31 17
253.2264 20 11
255.2174 31 17
255.2196 20 11
255.2219 41 23
255.2241 51 29
255.2264 71 40
255.2309 92 52
255.2332 41 23
255.2354 61 34
255.2377 41 23
255.2399 31 17
255.2422 51 29
255.2444 41 23
257.0533 21 12
257.2048 31 17
257.2071 21 12
257.2116 52 29
257.2139 113 63
257.2162 135 76
257.2184 176 99
257.2207 135 76
257.2229 165 93
257.2252 174 98
257.2274 278 156
257.2297 217 122
257.232 237 133
257.2343 144 81
257.2365 94 53
257.2388 135 76
257.241 62 35
257.2433 20 11
257.2456 21 12
257.2478 31 17
257.2523 20 11
262.0108 20 11
262.013 20 11
262.0153 31 17
275.1978 20 11
275.2071 20 11
275.2188 20 11
275.2282 20 11
275.2305 31 17
275.2328 31 17
275.2375 20 11
275.2445 41 23
275.2469 20 11
280.0123 31 17
280.0218 20 11
280.0241 20 11
281.2367 41 23
281.239 51 29
281.2438 51 29
281.2485 31 17
281.2509 31 17
281.2532 51 29
281.2556 20 11
281.258 41 23
281.2651 20 11
282.3712 32 18
282.3784 20 11
282.3831 20 11
282.3902 32 18
283.0213 21 12
283.2207 21 12
283.2254 21 12
283.2326 41 23
283.2373 42 24
283.2397 95 53
283.242 56 31
283.2444 97 54
283.2468 229 129
283.2492 151 85
283.2516 320 180
283.2539 498 280
283.2563 720 404
283.2587 899 505
283.261 799 449
283.2634 990 556
283.2658 871 489
283.2682 1043 586
283.2705 1142 641
283.2729 700 393
283.2753 646 363
283.2777 368 207
283.2801 233 131
283.2824 154 86
283.2848 201 113
283.2872 11 6
283.2896 44 25
283.2919 11 6
283.3014 11 6
283.3086 11 6
283.4915 11 6
283.8622 11 6
283.9597 11 6
284.2617 20 11
284.2664 52 29
284.2784 20 11
284.2831 20 11
287.6953 21 12
291.2313 20 11
291.6263 21 12
299.8322 21 12
300.2795 21 12
301.1922 21 12
301.1946 52 29
301.1971 31 17
301.1996 93 52
301.202 135 76
301.2044 158 89
301.2069 221 124
301.2093 232 130
301.2118 274 154
301.2142 359 202
301.2167 484 272
301.2191 326 183
301.2216 410 230
301.224 295 166
301.2265 253 142
301.2289 190 107
301.2314 187 105
301.2338 200 112
301.2363 42 24
301.2387 42 24
301.2412 63 35
301.2436 53 30
301.2461 11 6
301.2583 20 11
302.2093 20 11
303.2575 21 12
307.4713 21 12
317.7542 21 12
318.2247 21 12
318.2347 21 12
318.9651 21 12
319.1869 21 12
319.1894 21 12
319.1919 21 12
319.1945 21 12
319.197 41 23
319.1995 21 12
319.202 42 24
319.2045 43 24
319.2071 54 30
319.2096 129 72
319.2121 235 132
319.2146 323 181
319.2171 432 243
319.2197 452 254
319.2222 570 320
319.2247 614 345
319.2272 678 381
319.2297 665 373
319.2323 505 284
319.2348 387 217
319.2373 450 253
319.2398 365 205
319.2423 172 97
319.2449 205 115
319.2474 161 90
319.2499 64 36
319.2524 63 35
319.2549 32 18
319.2575 32 18
319.2625 11 6
319.265 11 6
319.497 11 6
319.5248 11 6
320.2137 11 6
320.2187 20 11
320.2238 20 11
320.2288 31 17
321.1309 11 6
391.212 20 11
391.2148 51 29
391.2203 20 11
391.2315 20 11
391.2343 51 29
417.2276 20 11
431.2114 20 11
431.2173 20 11
431.2348 20 11
462.2791 31 17
462.2821 20 11
462.2851 20 11
462.2881 20 11
462.2912 20 11
462.2942 51 29
462.2972 31 17
462.3003 20 11
462.3033 20 11
462.3064 20 11
462.3094 41 23
462.3124 31 17
462.3155 20 11
462.3185 31 17
480.2706 21 12
480.2861 31 17
480.2892 61 34
480.2923 154 86
480.2954 194 109
480.2985 144 81
480.3016 196 110
480.3047 205 115
480.3077 102 57
480.3109 173 97
480.3139 143 80
480.317 153 86
480.3201 173 97
480.3232 163 92
480.3263 122 69
480.3294 102 57
480.3325 61 34
480.3356 61 34
480.3387 41 23
480.3418 20 11
480.3448 20 11
481.3225 20 11
498.2371 20 11
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516.2097 20 11
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516.2866 31 17
518.2152 20 11
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518.2345 41 23
518.2377 51 29
518.241 20 11
518.2441 20 11
518.2474 61 34
518.2505 61 34
518.2538 31 17
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518.2666 41 23
518.2698 20 11
544.2593 20 11
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546.269 20 11
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573.3549 20 11
589.3577 20 11
695.448 20 11
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695.4741 51 29
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695.4927 20 11
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695.5038 20 11
695.5076 20 11
780.0443 20 11
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780.1033 20 11
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782.45 51 29
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782.4618 43 24
782.4658 55 31
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782.4736 11 6
782.4776 55 31
782.4815 101 57
782.4855 162 91
782.4894 216 121
782.4933 202 113
782.4973 302 170
782.5012 629 353
782.5052 607 341
782.5092 692 389
782.5131 979 550
782.517 1129 634
782.521 1077 605
782.5249 1279 718
782.5289 1507 846
782.5328 1446 812
782.5367 1451 815
782.5407 1739 977
782.5447 1593 895
782.5486 1779 999
782.5526 1484 833
782.5565 1299 729
782.5604 1350 758
782.5644 946 531
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782.5723 671 377
782.5762 483 271
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782.5842 310 174
782.5881 249 140
782.592 113 63
782.596 184 103
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782.6039 61 34
782.6078 49 28
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782.6157 12 7
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783.512 41 23
783.5159 20 11
783.5199 31 17
783.5239 41 23
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783.5317 112 63
783.5357 51 29
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783.5436 61 34
783.5475 51 29
783.5515 31 17
783.5554 41 23
783.5594 112 63
783.5634 41 23
783.5673 20 11
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783.5752 31 17
783.5791 31 17
783.5831 20 11
783.6028 20 11
//
