ACCESSION: MSBNK-RIKEN_IMS-LQA00125
RECORD_TITLE: PC(18:0e/20-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$NAME: PC(18:0e/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₆NO₈P
CH$EXACT_MASS: 811.609102
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
//