ACCESSION: MSBNK-RIKEN_IMS-LQA00079
RECORD_TITLE: PC(16:1/14,15-EET); 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$NAME: PC(16:1/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₉P
CH$EXACT_MASS: 795.541417
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
CH$IUPAC: InChI=1S/C44H78NO9P/c1-6-8-10-11-12-13-14-15-16-20-23-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-24-21-18-17-19-22-25-29-33-42-41(54-42)32-28-9-7-2/h13-14,17,19,21,24-25,29,40-42H,6-12,15-16,18,20,22-23,26-28,30-39H2,1-5H3/b14-13-,19-17-,24-21-,29-25-
CH$LINK: INCHIKEY SXPAVTRQFNBCIR-JVODBLHSSA-N
CH$LINK: PUBCHEM CID:134768472

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$FOCUSED_ION: PRECURSOR_M/Z 854.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0032000900-4ee5fa954efb5cf88295
PK$NUM_PEAK: 204
PK$PEAK: m/z int. rel.int.
  168.0401 10 23
  168.0419 15 34
  168.0438 10 23
  168.0456 10 23
  175.1445 15 34
  175.1464 10 23
  175.1482 15 34
  175.1501 10 23
  175.1594 15 34
  189.1303 10 23
  193.1153 10 23
  219.1246 10 23
  219.1308 10 23
  219.1329 25 57
  219.135 31 70
  219.1371 31 70
  219.1392 25 57
  219.1413 10 23
  219.1434 10 23
  219.1455 25 57
  219.1476 20 45
  219.1496 15 34
  219.1517 10 23
  224.0603 15 34
  224.0688 10 23
  253.1945 15 34
  253.1968 15 34
  253.2012 31 70
  253.2035 76 173
  253.2057 92 209
  253.208 92 209
  253.2102 184 418
  253.2125 117 266
  253.2147 127 288
  253.217 199 452
  253.2192 199 452
  253.2215 148 336
  253.2237 138 313
  253.2259 143 325
  253.2282 97 220
  253.2304 76 173
  253.2327 46 104
  253.2349 10 23
  253.2372 10 23
  253.2417 10 23
  254.2261 10 23
  255.2259 10 23
  257.2134 15 34
  257.2157 15 34
  257.2179 20 45
  257.2202 20 45
  257.2225 15 34
  257.2247 51 116
  257.227 25 57
  257.2292 20 45
  257.2315 25 57
  257.2338 41 93
  257.2383 10 23
  257.2406 10 23
  257.2451 15 34
  275.2393 10 23
  301.1988 10 23
  301.2013 15 34
  301.2037 31 70
  301.2062 36 82
  301.2086 31 70
  301.2111 56 127
  301.2135 46 104
  301.216 46 104
  301.2184 66 150
  301.2209 61 138
  301.2233 41 93
  301.2258 46 104
  301.2282 10 23
  301.2307 15 34
  301.2331 10 23
  301.2356 15 34
  319.1962 10 23
  319.2062 15 34
  319.2088 31 70
  319.2113 46 104
  319.2138 71 161
  319.2163 76 173
  319.2188 133 302
  319.2214 168 381
  319.2239 158 359
  319.2264 122 277
  319.2289 168 381
  319.2314 158 359
  319.234 117 266
  319.2365 127 288
  319.239 97 220
  319.2415 71 161
  319.244 66 150
  319.2466 20 45
  319.2491 20 45
  319.2516 10 23
  319.2542 25 57
  320.2432 15 34
  416.4772 10 23
  460.2743 10 23
  460.2834 10 23
  460.2864 15 34
  460.3106 10 23
  478.2611 10 23
  478.2672 10 23
  478.2703 10 23
  478.2734 20 45
  478.2765 20 45
  478.2796 31 70
  478.2827 36 82
  478.2857 20 45
  478.2888 31 70
  478.2919 31 70
  478.295 25 57
  478.2981 20 45
  478.3012 31 70
  478.3043 31 70
  478.3104 15 34
  478.3135 25 57
  478.3166 31 70
  478.3197 15 34
  526.2839 10 23
  526.3228 10 23
  544.3032 15 34
  544.3098 10 23
  672.7971 10 23
  767.5242 10 23
  767.5281 10 23
  780.4424 25 57
  780.4464 31 70
  780.4504 10 23
  780.4543 26 59
  780.4661 58 132
  780.4701 62 141
  780.474 80 182
  780.478 177 402
  780.4819 173 393
  780.4858 179 406
  780.4898 203 461
  780.4937 181 411
  780.4977 337 765
  780.5016 336 763
  780.5056 327 742
  780.5095 355 806
  780.5134 360 817
  780.5174 364 826
  780.5213 440 999
  780.5253 429 974
  780.5292 353 801
  780.5331 401 910
  780.5371 354 804
  780.541 337 765
  780.545 337 765
  780.5489 198 450
  780.5529 156 354
  780.5568 198 450
  780.5607 129 293
  780.5647 91 207
  780.5686 91 207
  780.5726 59 134
  780.5765 17 39
  780.5804 49 111
  780.5844 12 27
  780.5923 12 27
  780.5962 10 23
  780.6002 31 70
  781.5229 10 23
  781.5308 15 34
  781.5386 10 23
  781.5466 10 23
  795.481 10 23
  795.4929 10 23
  854.478 10 23
  854.4862 15 34
  854.5027 10 23
  854.5068 15 34
  854.5109 25 57
  854.5151 20 45
  854.5192 20 45
  854.5233 31 70
  854.5275 10 23
  854.5316 10 23
  854.5357 15 34
  854.5398 31 70
  854.5439 31 70
  854.548 41 93
  854.5522 41 93
  854.5563 20 45
  854.5604 61 138
  854.5646 36 82
  854.5687 41 93
  854.5728 51 116
  854.5769 31 70
  854.5811 31 70
  854.5852 15 34
  854.5893 41 93
  854.5934 25 57
  854.5975 10 23
  854.6017 10 23
  854.6058 15 34
  854.6141 10 23
  855.5094 10 23
  855.5754 10 23
//