ACCESSION: MSBNK-RIKEN_IMS-LQA00055
RECORD_TITLE: PC(16:0e/13-HODE); 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$NAME: PC(16:0e/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₈₂NO₈P
CH$EXACT_MASS: 759.577802
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-11-12-13-14-15-16-17-21-24-27-31-36-48-38-41(39-50-52(46,47)49-37-35-43(3,4)5)51-42(45)34-30-26-23-20-18-19-22-25-29-33-40(44)32-28-9-7-2/h22,25,29,33,40-41,44H,6-21,23-24,26-28,30-32,34-39H2,1-5H3/b25-22-,33-29+
CH$LINK: INCHIKEY XKIJMCZIJQEKOL-MFMSQQKGSA-N
CH$LINK: PUBCHEM CID:134778782

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$FOCUSED_ION: PRECURSOR_M/Z 818.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0050000900-5f1b0985629f132c5662
PK$NUM_PEAK: 221
PK$PEAK: m/z int. rel.int.
  195.1284 31 22
  195.1304 31 22
  195.1323 41 29
  195.1343 102 73
  195.1363 41 29
  195.1383 61 44
  195.1402 31 22
  195.1422 51 36
  195.1442 31 22
  195.1461 31 22
  195.1481 20 14
  195.154 20 14
  195.156 20 14
  255.2271 20 14
  255.2294 20 14
  267.2287 20 14
  277.2037 31 22
  277.2061 20 14
  277.2084 51 36
  277.2108 61 44
  277.2131 31 22
  277.2155 102 73
  277.2178 112 80
  277.2201 82 59
  277.2225 51 36
  277.2272 31 22
  277.2295 41 29
  281.2378 20 14
  281.2401 51 36
  281.2425 31 22
  281.2449 31 22
  281.2473 51 36
  281.2496 31 22
  281.252 31 22
  281.2543 41 29
  281.2567 31 22
  281.2614 20 14
  281.2638 21 15
  283.2432 20 14
  286.3673 21 15
  293.1403 21 15
  293.2079 21 15
  294.3252 21 15
  295.1925 21 15
  295.1973 21 15
  295.1998 42 30
  295.2046 44 31
  295.207 44 31
  295.2095 151 108
  295.2119 186 133
  295.2143 406 291
  295.2167 472 338
  295.2191 705 505
  295.2216 687 492
  295.224 962 688
  295.2264 1129 808
  295.2289 1189 851
  295.2313 938 671
  295.2337 782 560
  295.2361 586 419
  295.2386 484 346
  295.241 209 150
  295.2434 154 110
  295.2458 110 79
  295.2482 88 63
  295.2507 44 31
  295.2531 65 47
  295.2555 89 64
  295.2579 22 16
  295.8838 11 8
  295.9008 11 8
  295.9226 11 8
  297.264 11 8
  309.2493 20 14
  327.2271 20 14
  327.2297 20 14
  327.2348 31 22
  327.2373 41 29
  377.2344 20 14
  377.2372 20 14
  377.2454 20 14
  377.2481 41 29
  377.2536 31 22
  377.2591 20 14
  377.2618 20 14
  448.3018 41 29
  448.3078 20 14
  448.3108 31 22
  448.3138 71 51
  448.3167 51 36
  448.3197 41 29
  448.3227 31 22
  448.3257 31 22
  448.3317 82 59
  448.3376 20 14
  448.3466 20 14
  466.2903 20 14
  466.2994 41 29
  466.3055 31 22
  466.3085 31 22
  466.3116 41 29
  466.3146 61 44
  466.3177 71 51
  466.3207 122 87
  466.3238 122 87
  466.3268 112 80
  466.3299 92 66
  466.3329 102 73
  466.3359 133 95
  466.339 92 66
  466.342 143 102
  466.3451 61 44
  466.3481 31 22
  466.3512 51 36
  466.3542 51 36
  466.3573 20 14
  466.3603 31 22
  466.3634 20 14
  610.978 20 14
  673.4487 20 14
  673.4561 31 22
  673.4597 31 22
  673.467 20 14
  673.478 31 22
  673.4817 51 36
  673.4854 20 14
  673.4927 41 29
  673.4963 31 22
  673.5 20 14
  673.5037 20 14
  673.511 31 22
  673.5183 31 22
  743.8159 22 16
  744.3778 22 16
  744.4856 20 14
  744.4933 104 74
  744.501 31 22
  744.5049 11 8
  744.5087 78 56
  744.5126 115 82
  744.5164 183 131
  744.5203 291 208
  744.5241 268 192
  744.528 294 210
  744.5318 530 379
  744.5357 814 583
  744.5395 949 679
  744.5434 1050 751
  744.5472 959 686
  744.5511 1286 920
  744.5549 1396 999
  744.5588 1069 765
  744.5626 1155 827
  744.5665 1186 849
  744.5703 1268 907
  744.5742 1041 745
  744.578 937 671
  744.5819 675 483
  744.5858 584 418
  744.5896 448 321
  744.5934 296 212
  744.5973 305 218
  744.6011 237 170
  744.605 236 169
  744.6088 164 117
  744.6127 117 84
  744.6165 46 33
  744.6204 68 49
  744.6281 12 9
  744.6358 24 17
  744.6396 20 14
  744.6435 12 9
  744.6473 22 16
  745.5101 20 14
  745.564 20 14
  745.5794 11 8
  745.5871 20 14
  758.5497 20 14
  758.577 20 14
  758.5808 31 22
  759.5099 31 22
  759.5333 20 14
  759.5372 20 14
  759.5643 20 14
  818.5022 20 14
  818.5386 20 14
  818.5547 31 22
  818.5587 71 51
  818.5627 31 22
  818.5668 71 51
  818.5709 61 44
  818.5749 82 59
  818.5789 61 44
  818.5829 31 22
  818.587 71 51
  818.591 82 59
  818.595 112 80
  818.5991 41 29
  818.6031 92 66
  818.6072 92 66
  818.6112 82 59
  818.6152 51 36
  818.6193 51 36
  818.6233 112 80
  818.6274 41 29
  818.6314 31 22
  818.6395 20 14
  818.6435 20 14
  819.4875 20 14
  819.4955 20 14
  819.4996 20 14
  819.5037 20 14
  819.5077 82 59
  819.5157 51 36
  819.5198 41 29
  819.5279 31 22
  819.5319 51 36
  819.54 41 29
  819.5481 31 22
  819.5521 20 14
  819.5642 20 14
//