MassBank Record: MSBNK-RIKEN_IMS-LQA00232
ACCESSION: MSBNK-RIKEN_IMS-LQA00232
RECORD_TITLE: PE(18:0/14,15-EET); 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$NAME: PE(18:0/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H78NO9P
CH$EXACT_MASS: 783.541417
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
CH$IUPAC: InChI=1S/C43H78NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-30-26-23-20-17-16-18-21-24-28-32-41-40(53-41)31-27-6-4-2/h16,18,20,23-24,28,39-41H,3-15,17,19,21-22,25-27,29-38,44H2,1-2H3,(H,47,48)/b18-16-,23-20-,28-24-
CH$LINK: INCHIKEY
NZQMGMDGNQGVRL-MDXJTCNISA-N
CH$LINK: PUBCHEM
CID:134754281
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-0042010900-d0fe9a560c9b5875bda0
PK$NUM_PEAK: 319
PK$PEAK: m/z int. rel.int.
78.96058 20 28
78.96183 31 43
113.0945 20 28
121.1078 31 43
140.0097 20 28
140.0114 20 28
140.0164 31 43
149.1324 20 28
152.9927 31 43
152.9944 20 28
152.9962 31 43
152.9979 61 84
152.9996 31 43
153.0014 31 43
153.0031 31 43
153.0049 20 28
153.0084 20 28
174.9767 20 28
175.1429 31 43
175.1447 41 56
175.1466 20 28
175.1485 20 28
175.1522 20 28
175.1541 31 43
196.0344 20 28
196.0364 20 28
196.0383 41 56
196.0403 20 28
196.0443 51 70
196.0462 20 28
203.1726 20 28
203.1766 20 28
205.9757 20 28
205.9879 20 28
219.1333 31 43
219.1354 71 98
219.1375 51 70
219.1396 51 70
219.1416 31 43
219.1479 41 56
219.15 31 43
219.1542 20 28
221.1451 20 28
223.7229 20 28
253.2107 20 28
253.2174 20 28
253.2242 20 28
255.2151 20 28
255.2196 31 43
255.2219 31 43
255.2242 61 84
255.2287 122 168
255.2309 61 84
255.2332 102 140
255.2354 92 127
255.2377 82 113
255.2399 92 127
255.2422 51 70
255.2444 41 56
255.2467 20 28
255.2489 20 28
255.2557 20 28
257.2139 20 28
257.2207 31 43
257.223 41 56
257.2252 20 28
257.2275 51 70
257.2297 20 28
257.232 31 43
257.2343 31 43
257.2365 20 28
257.2388 31 43
262.0039 41 56
262.0062 41 56
262.0108 20 28
262.0153 31 43
262.0176 20 28
262.0199 20 28
262.0222 20 28
275.2281 20 28
275.2305 20 28
275.2352 20 28
280.0123 20 28
280.0241 31 43
280.0264 20 28
280.0312 20 28
281.2343 31 43
281.2366 20 28
281.2414 51 70
281.2437 20 28
281.2461 41 56
281.2485 31 43
281.2532 31 43
281.2556 41 56
281.2579 31 43
281.2627 20 28
282.3712 21 29
282.3878 21 29
282.6154 21 29
283.1209 21 29
283.2183 21 29
283.242 21 29
283.2444 62 85
283.2468 61 84
283.2491 134 184
283.2515 167 230
283.2539 177 244
283.2563 228 314
283.2586 303 417
283.261 271 373
283.2634 504 694
283.2657 388 534
283.2681 337 464
283.2705 400 550
283.2729 189 260
283.2752 158 217
283.2776 94 129
283.28 31 43
283.2824 73 100
283.2848 42 58
283.2871 21 29
283.2895 11 15
283.2919 11 15
286.02 11 15
301.1994 20 28
301.2019 20 28
301.2043 51 70
301.2068 31 43
301.2092 41 56
301.2117 61 84
301.2141 41 56
301.2166 82 113
301.219 112 154
301.2215 71 98
301.2239 20 28
301.2264 61 84
301.2288 51 70
301.2313 31 43
301.2362 20 28
301.2386 31 43
317.221 21 29
318.2195 21 29
319.2044 62 85
319.2069 20 28
319.2094 83 114
319.2119 83 114
319.2145 135 186
319.217 155 213
319.2195 239 329
319.222 155 213
319.2245 239 329
319.2271 238 327
319.2296 205 282
319.2321 205 282
319.2346 185 255
319.2372 143 197
319.2397 124 171
319.2422 144 198
319.2447 62 85
319.2473 51 70
319.2498 31 43
391.2061 20 28
391.2116 20 28
391.2144 61 84
391.2172 20 28
391.22 31 43
391.2228 41 56
391.2284 61 84
391.2312 51 70
391.2339 20 28
391.2367 31 43
391.2395 61 84
391.2423 31 43
391.2479 20 28
417.2387 20 28
417.2416 20 28
419.2355 31 43
419.2529 31 43
419.2644 20 28
419.276 20 28
431.2051 41 56
431.2139 20 28
431.2168 20 28
431.249 20 28
457.2171 20 28
459.2498 20 28
462.2664 20 28
462.2937 20 28
462.3058 20 28
462.321 20 28
480.2824 20 28
480.2855 20 28
480.2917 31 43
480.2948 41 56
480.2979 20 28
480.3009 51 70
480.304 31 43
480.3071 41 56
480.3102 51 70
480.3133 82 113
480.3164 51 70
480.3195 20 28
480.3226 51 70
480.3257 92 127
480.3288 51 70
480.3319 31 43
480.335 20 28
480.3411 20 28
480.3442 20 28
516.2282 20 28
516.2314 20 28
516.2346 20 28
516.2474 20 28
518.2209 20 28
518.2241 20 28
518.2274 20 28
518.2305 20 28
518.2338 31 43
518.237 20 28
518.2402 61 84
518.2434 71 98
518.2466 71 98
518.2498 51 70
518.2531 71 98
518.2563 92 127
518.2595 41 56
518.2627 92 127
518.2659 31 43
518.2691 92 127
518.2755 41 56
518.2787 31 43
518.282 20 28
544.2551 31 43
544.2584 41 56
544.2617 31 43
544.265 31 43
544.2683 20 28
544.2749 20 28
544.2782 20 28
544.2848 20 28
546.2584 20 28
546.2617 20 28
546.265 20 28
546.2748 20 28
546.2781 20 28
546.2847 20 28
546.288 31 43
546.2913 20 28
546.2946 51 70
546.2979 41 56
546.3111 20 28
546.3177 20 28
695.4393 20 28
695.4429 20 28
695.4467 31 43
695.4541 20 28
695.4578 20 28
695.4615 20 28
695.4653 31 43
695.469 31 43
695.4727 20 28
695.4764 31 43
695.4802 51 70
695.4876 41 56
695.4913 31 43
695.4951 31 43
780.0702 20 28
780.1017 20 28
782.4286 20 28
782.4365 31 43
782.4404 73 100
782.4444 72 99
782.4483 51 70
782.4562 104 143
782.4601 31 43
782.4641 52 72
782.4681 77 106
782.472 140 193
782.476 262 361
782.4799 253 348
782.4838 333 458
782.4878 380 523
782.4918 391 538
782.4957 526 724
782.4996 413 568
782.5035 520 716
782.5075 661 910
782.5115 705 970
782.5154 726 999
782.5193 549 755
782.5233 593 816
782.5272 657 904
782.5312 512 705
782.5352 514 707
782.5391 445 612
782.543 421 579
782.547 414 570
782.551 421 579
782.5549 388 534
782.5588 322 443
782.5628 266 366
782.5667 245 337
782.5707 165 227
782.5746 119 164
782.5786 89 122
782.5825 43 59
782.5865 55 76
782.5904 76 105
782.5944 22 30
782.5983 44 61
782.6022 11 15
782.622 20 28
782.6339 11 15
783.4985 31 43
783.5024 20 28
783.5064 20 28
783.5104 31 43
783.5182 31 43
783.5538 20 28
//