MassBank Record: MSBNK-RIKEN_IMS-LQA00125
ACCESSION: MSBNK-RIKEN_IMS-LQA00125
RECORD_TITLE: PC(18:0e/20-HETE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PC(18:0e/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H86NO8P
CH$EXACT_MASS: 812.169
CH$SMILES: CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C46H86NO8P/c1-5-6-7-8-9-10-11-12-13-19-22-25-28-31-34-37-41-52-43-45(44-54-56(50,51)53-42-39-47(2,3)4)55-46(49)38-35-32-29-26-23-20-17-15-14-16-18-21-24-27-30-33-36-40-48/h14,16-17,20-21,24,26,29,45,48H,5-13,15,18-19,22-23,25,27-28,30-44H2,1-4H3/b16-14-,20-17-,24-21-,29-26-
CH$LINK: INCHIKEY
ZGXNAUONXJBROL-GRBYWOAUSA-N
CH$LINK: PUBCHEM
CID:134784061
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 870.6229582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0002-0004000910-10778cb90bbc031c9fb3
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
168.049 20 17
257.2158 20 17
257.2271 20 17
257.2384 20 17
275.2301 31 27
275.2325 20 17
275.2348 61 53
275.2395 51 44
275.2418 61 53
275.2465 20 17
289.2069 20 17
289.2141 20 17
301.2016 20 17
301.204 41 36
301.2065 20 17
301.2089 31 27
301.2114 20 17
301.2138 41 36
301.2162 41 36
301.2187 71 62
301.2212 51 44
301.2236 41 36
301.226 31 27
301.231 31 27
301.2358 32 28
317.2157 21 18
317.9801 21 18
318.2393 21 18
318.2469 21 18
318.8941 21 18
319.189 63 55
319.2016 32 28
319.2041 22 19
319.2066 76 66
319.2091 226 196
319.2117 237 206
319.2142 238 207
319.2167 433 376
319.2192 457 397
319.2217 671 583
319.2243 686 596
319.2268 763 663
319.2293 627 545
319.2318 837 728
319.2343 488 424
319.2369 509 443
319.2394 489 425
319.2419 270 235
319.2444 206 179
319.2469 97 84
319.2495 174 151
319.252 87 76
319.2545 54 47
319.257 64 56
319.2596 22 19
319.2621 11 10
319.2646 11 10
319.2722 11 10
319.7362 11 10
320.2309 20 17
322.2186 11 10
322.5327 20 17
332.2749 20 17
476.3419 20 17
476.348 61 53
476.3511 51 44
476.3542 41 36
476.3572 20 17
476.3634 31 27
476.3665 20 17
476.3696 31 27
476.385 20 17
494.3326 20 17
494.3389 61 53
494.342 31 27
494.3452 61 53
494.3483 92 80
494.3514 61 53
494.3546 133 116
494.3577 92 80
494.3609 122 106
494.364 204 177
494.3671 112 97
494.3703 112 97
494.3734 82 71
494.3765 51 44
494.3797 61 53
494.3828 92 80
494.3891 51 44
494.3954 20 17
494.3985 31 27
725.48 20 17
725.5219 20 17
794.072 20 17
794.08 20 17
796.5032 21 18
796.5192 53 46
796.5271 21 18
796.5311 53 46
796.5351 43 37
796.5391 57 50
796.543 111 97
796.5471 237 206
796.551 304 264
796.555 318 276
796.559 307 267
796.563 479 416
796.567 438 381
796.5709 481 418
796.5749 556 483
796.5789 1055 917
796.5829 930 809
796.5869 1047 910
796.5908 1149 999
796.5948 1128 981
796.5988 838 729
796.6028 1087 945
796.6068 1072 932
796.6108 1101 957
796.6147 789 686
796.6187 833 724
796.6227 549 477
796.6267 446 388
796.6307 434 377
796.6346 141 123
796.6386 259 225
796.6426 154 134
796.6466 211 183
796.6506 71 62
796.6545 36 31
796.6586 12 10
796.6625 33 29
796.6665 23 20
796.6705 61 53
797.5867 31 27
797.5907 31 27
797.6107 20 17
797.6186 71 62
810.5658 20 17
811.5422 20 17
811.5463 20 17
811.5583 20 17
811.5704 20 17
811.5744 20 17
811.6187 20 17
870.4803 20 17
870.4845 31 27
870.4886 20 17
870.4969 61 53
870.5012 51 44
870.5095 31 27
870.5136 41 36
870.5178 51 44
870.5219 51 44
870.5303 51 44
870.5344 51 44
870.5386 31 27
870.5428 61 53
870.5469 102 89
870.5511 61 53
870.5552 61 53
870.5594 82 71
870.5636 41 36
870.5677 51 44
870.5719 51 44
870.576 61 53
870.5802 31 27
870.5844 61 53
870.5886 71 62
870.5927 61 53
870.5969 71 62
870.601 51 44
870.6052 61 53
870.6094 92 80
870.6135 82 71
870.6177 122 106
870.6219 102 89
870.626 71 62
870.6302 92 80
870.6343 153 133
870.6385 71 62
870.6427 71 62
870.6469 82 71
870.651 102 89
870.6552 31 27
870.6593 71 62
870.6635 31 27
870.6677 31 27
870.6718 82 71
870.676 31 27
870.6843 20 17
870.6885 31 27
871.5547 20 17
//