MassBank Record: MSBNK-RIKEN_IMS-LQA00239
ACCESSION: MSBNK-RIKEN_IMS-LQA00239
RECORD_TITLE: PE(18:0/5-HEPE); 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$NAME: PE(18:0/5-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H76NO9P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-33-40(45)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,12,14,19,21,25,27,29,32,40-41,45H,3-5,7,9-11,13,15-18,20,22-24,26,28,30-31,33-39,44H2,1-2H3,(H,48,49)/b8-6-,14-12-,21-19-,27-25-,32-29+
CH$LINK: INCHIKEY
WYADKJFPAAODST-OWUFSUKISA-N
CH$LINK: PUBCHEM
CID:134777539
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-0061100900-a9f5247987437f472533
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
115.0342 31 44
115.0357 41 58
115.0372 31 44
115.0387 122 174
115.0402 61 87
115.0417 41 58
115.0433 31 44
115.0448 20 29
115.0463 31 44
115.0478 20 29
115.0508 20 29
115.0539 20 29
121.1019 20 29
129.0604 20 29
140.0168 20 29
196.0269 20 29
196.0348 20 29
196.0368 51 73
196.0408 41 58
196.0428 31 44
196.0447 31 44
196.0467 20 29
201.1548 20 29
201.1568 20 29
201.1588 31 44
201.1608 41 58
201.1628 41 58
201.1648 20 29
201.1669 61 87
201.1689 20 29
201.1709 20 29
214.0547 20 29
227.1958 20 29
253.2135 20 29
253.2202 20 29
253.2247 20 29
255.1931 51 73
255.1954 20 29
255.1999 51 73
255.2022 82 117
255.2044 82 117
255.2067 92 131
255.2089 122 174
255.2112 133 190
255.2134 122 174
255.2157 92 131
255.2179 51 73
255.2202 31 44
255.2224 31 44
255.2247 31 44
255.2292 31 44
255.2315 31 44
255.236 20 29
280.001 21 30
280.2632 21 30
281.2467 20 29
282.3884 41 58
282.4192 21 30
282.4311 21 30
283.2379 21 30
283.2426 31 44
283.245 20 29
283.2473 83 118
283.2497 126 180
283.2521 250 356
283.2545 325 463
283.2568 231 329
283.2592 390 556
283.2616 475 677
283.264 433 617
283.2663 476 678
283.2687 518 738
283.2711 285 406
283.2735 223 318
283.2758 243 346
283.2782 52 74
283.2806 53 76
283.283 43 61
283.2853 74 105
283.2877 31 44
283.2901 11 16
283.2924 21 30
283.2948 11 16
283.5157 11 16
299.1832 31 44
299.1881 41 58
299.1906 20 29
299.193 61 87
299.1954 163 232
299.1979 61 87
299.2003 71 101
299.2028 92 131
299.2052 122 174
299.2076 82 117
299.2101 31 44
299.2125 82 117
299.2149 82 117
299.2174 61 87
299.2198 31 44
299.2223 31 44
299.2272 20 29
317.194 31 44
317.1965 20 29
317.1991 133 190
317.2016 92 131
317.2041 122 174
317.2066 163 232
317.2091 163 232
317.2116 255 363
317.2141 133 190
317.2166 143 204
317.2191 184 262
317.2217 153 218
317.2242 61 87
317.2267 51 73
317.2292 41 58
317.2317 41 58
317.2343 31 44
317.2368 31 44
419.2594 20 29
462.3066 20 29
462.3097 41 58
462.3127 20 29
480.2802 20 29
480.2833 31 44
480.2863 51 73
480.2895 20 29
480.2925 82 117
480.2957 51 73
480.2987 143 204
480.3018 112 160
480.3049 92 131
480.308 122 174
480.3111 112 160
480.3142 122 174
480.3173 61 87
480.3204 112 160
480.3235 31 44
480.3266 61 87
480.3297 51 73
480.3327 51 73
480.342 20 29
480.3451 20 29
496.2426 20 29
514.2466 20 29
688.4627 20 29
698.4986 20 29
706.5691 20 29
706.5766 20 29
706.5879 31 44
780.4262 31 44
780.438 20 29
780.4498 42 60
780.4538 41 58
780.4577 20 29
780.4656 74 105
780.4695 139 198
780.4735 95 135
780.4774 150 214
780.4814 153 218
780.4853 162 231
780.4893 217 309
780.4932 273 389
780.4971 304 433
780.5011 339 483
780.505 580 827
780.509 405 577
780.5129 560 798
780.5168 669 953
780.5208 559 797
780.5247 506 721
780.5287 701 999
780.5327 626 892
780.5366 485 691
780.5405 408 581
780.5444 473 674
780.5484 461 657
780.5524 307 438
780.5563 296 422
780.5602 186 265
780.5641 131 187
780.5681 142 202
780.572 119 170
780.576 65 93
780.58 22 31
780.5839 22 31
780.5878 11 16
780.5917 21 30
780.5957 11 16
780.5997 20 29
780.6115 11 16
781.5184 20 29
781.55 20 29
//