MassBank Record: MSBNK-RIKEN_IMS-LQA00233
ACCESSION: MSBNK-RIKEN_IMS-LQA00233
RECORD_TITLE: PE(18:0/17,18-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$NAME: PE(18:0/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H76NO9P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-3-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-41-40(4-2)53-41/h13,16-17,20,22,25-26,29,39-41H,3-12,14-15,18-19,21,23-24,27-28,30-38,44H2,1-2H3,(H,47,48)/b16-13-,20-17-,25-22-,29-26-
CH$LINK: INCHIKEY
OZPCLKWUVNMEBX-YYTNFJIHSA-N
CH$LINK: PUBCHEM
CID:134757075
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 780.5184935
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0072100900-964f4c717007e9635de5
PK$NUM_PEAK: 258
PK$PEAK: m/z int. rel.int.
78.96097 20 28
140.0068 20 28
140.0084 61 85
140.0118 31 43
140.0151 20 28
140.0201 20 28
152.9895 20 28
152.9948 31 43
152.9983 51 71
161.1335 20 28
161.1389 31 43
187.1491 20 28
196.0268 20 28
196.0287 20 28
196.0307 20 28
196.0347 41 57
196.0367 31 43
196.0386 41 57
196.0426 31 43
196.0446 20 28
196.0485 31 43
196.0505 20 28
201.1647 31 43
201.1687 20 28
201.1707 20 28
214.04 20 28
215.1665 31 43
215.1727 51 71
215.1747 41 57
215.1768 31 43
215.1789 31 43
215.181 71 99
215.183 51 71
215.1851 31 43
215.1892 61 85
215.1913 20 28
215.1996 20 28
219.1753 20 28
219.1774 20 28
239.1676 20 28
243.1972 20 28
245.1551 31 43
247.1762 31 43
253.2041 20 28
253.2109 20 28
253.2131 31 43
253.2176 31 43
253.2199 20 28
253.2243 20 28
253.2288 20 28
255.1973 31 43
255.1995 20 28
255.2018 51 71
255.204 41 57
255.2063 71 99
255.2086 51 71
255.2108 61 85
255.2131 51 71
255.2153 51 71
255.2176 51 71
255.2198 31 43
255.2221 31 43
255.2243 31 43
255.2288 20 28
255.2311 31 43
255.2356 20 28
259.1525 31 43
259.1548 20 28
259.1638 31 43
259.1661 71 99
259.1684 71 99
259.1707 41 57
259.1729 122 170
259.1752 41 57
259.1775 31 43
259.1797 61 85
259.1843 31 43
271.2238 20 28
273.2119 20 28
273.2142 20 28
273.2189 31 43
273.2212 20 28
273.2259 41 57
273.2305 41 57
280.0195 20 28
281.2344 41 57
281.2368 20 28
281.2391 20 28
281.2415 71 99
281.2462 20 28
281.2509 71 99
281.2533 51 71
281.2557 20 28
281.258 21 29
281.2604 31 43
281.2628 42 59
282.2717 21 29
282.3808 21 29
283.1115 21 29
283.1377 21 29
283.2421 20 28
283.2445 43 60
283.2469 62 87
283.2492 147 205
283.2516 200 279
283.254 317 442
283.2564 370 516
283.2587 392 547
283.2611 501 699
283.2635 596 832
283.2659 510 712
283.2682 480 670
283.2706 416 580
283.273 435 607
283.2754 191 266
283.2777 181 253
283.2801 86 120
283.2825 74 103
283.2849 54 75
283.2872 32 45
283.2896 42 59
283.292 11 15
283.3062 11 15
284.1927 11 15
284.2689 11 15
299.1827 31 43
299.1851 31 43
299.19 31 43
299.1924 31 43
299.1949 41 57
299.1973 82 114
299.1998 51 71
299.2022 51 71
299.2047 71 99
299.2071 82 114
299.2095 62 87
299.212 20 28
299.2144 31 43
299.2169 31 43
299.2193 20 28
316.7689 21 29
316.8267 21 29
317.1808 20 28
317.1834 41 57
317.1859 31 43
317.1884 21 29
317.1909 62 87
317.1934 94 131
317.196 125 174
317.1985 197 275
317.201 228 318
317.2035 168 234
317.206 135 188
317.2085 302 421
317.211 291 406
317.2135 269 375
317.216 361 504
317.2185 196 273
317.2211 134 187
317.2236 155 216
317.2261 93 130
317.2286 51 71
317.2311 41 57
317.2361 20 28
318.2397 11 15
345.2358 20 28
391.2226 20 28
391.2394 20 28
417.227 20 28
417.2414 20 28
417.2472 20 28
417.2501 20 28
417.2616 20 28
440.0898 20 28
462.2751 20 28
462.2964 20 28
462.3055 31 43
480.282 20 28
480.2851 31 43
480.2882 61 85
480.2913 31 43
480.2944 61 85
480.2975 61 85
480.3006 51 71
480.3036 71 99
480.3068 133 186
480.3098 173 241
480.3129 41 57
480.316 92 128
480.3191 92 128
480.3222 51 71
480.3253 31 43
480.3284 41 57
480.3315 20 28
480.3377 41 57
480.3408 20 28
480.3439 20 28
480.347 20 28
496.2696 20 28
514.2708 20 28
516.2405 20 28
518.2558 41 57
544.2546 20 28
544.2579 31 43
544.2612 41 57
544.2678 31 43
544.2776 31 43
693.4193 20 28
693.4453 20 28
693.4527 31 43
693.4787 20 28
706.4694 20 28
706.5106 20 28
780.4197 20 28
780.4276 31 43
780.4394 41 57
780.4434 31 43
780.4473 31 43
780.4512 62 87
780.4551 31 43
780.4591 73 102
780.4631 158 220
780.467 114 159
780.4709 152 212
780.4749 220 307
780.4788 232 324
780.4828 343 479
780.4867 289 403
780.4907 298 416
780.4946 318 444
780.4985 346 483
780.5024 492 686
780.5064 468 653
780.5104 502 700
780.5143 716 999
780.5182 559 780
780.5222 537 749
780.5261 547 763
780.5301 659 919
780.534 499 696
780.538 557 777
780.5419 463 646
780.5458 287 400
780.5497 221 308
780.5537 265 370
780.5577 328 458
780.5616 232 324
780.5656 178 248
780.5695 111 155
780.5734 88 123
780.5773 89 124
780.5813 44 61
780.5853 11 15
780.5931 22 31
780.9874 11 15
781.504 31 43
781.5316 20 28
781.579 20 28
//