ACCESSION: MSBNK-RIKEN_IMS-LQA00006
RECORD_TITLE: PC(14:0/13-HODE); 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$NAME: PC(14:0/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₀H₇₆NO₉P
CH$EXACT_MASS: 746.022
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C40H76NO9P/c1-6-8-10-11-12-13-14-17-20-23-27-31-39(43)47-35-38(36-49-51(45,46)48-34-33-41(3,4)5)50-40(44)32-28-24-21-18-15-16-19-22-26-30-37(42)29-25-9-7-2/h19,22,26,30,37-38,42H,6-18,20-21,23-25,27-29,31-36H2,1-5H3/b22-19-,30-26+
CH$LINK: INCHIKEY JINASVOYGRQFGV-FHHGPMHOSA-N
CH$LINK: PUBCHEM CID:134741054

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$FOCUSED_ION: PRECURSOR_M/Z 804.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0080000900-5f632b728affdb252953
PK$NUM_PEAK: 210
PK$PEAK: m/z int. rel.int.
  168.0304 20 16
  168.0322 20 16
  168.0359 20 16
  168.0377 20 16
  168.0414 41 33
  169.4747 20 16
  195.1243 20 16
  195.1263 31 25
  195.1282 31 25
  195.1322 31 25
  195.1342 51 41
  195.1361 51 41
  195.1381 41 33
  195.1401 41 33
  195.142 31 25
  195.144 51 41
  195.1479 31 25
  224.0607 41 33
  224.0629 20 16
  224.065 41 33
  224.0671 41 33
  224.0713 31 25
  224.0734 20 16
  224.0776 21 17
  225.9953 21 17
  226.4856 21 17
  226.5004 21 17
  227.1762 21 17
  227.1805 31 25
  227.1826 115 92
  227.1847 157 126
  227.1869 136 109
  227.189 188 150
  227.1911 224 179
  227.1933 276 221
  227.1954 586 469
  227.1975 577 462
  227.1996 714 572
  227.2018 703 563
  227.2039 448 359
  227.206 489 391
  227.2081 266 213
  227.2103 266 213
  227.2124 169 135
  227.2145 127 102
  227.2166 86 69
  227.2188 105 84
  227.2209 11 9
  227.223 75 60
  227.2251 32 26
  227.2273 20 16
  230.2897 11 9
  230.6495 11 9
  255.2224 20 16
  255.2315 20 16
  277.2012 20 16
  277.2036 20 16
  277.2059 20 16
  277.2083 61 49
  277.2106 71 57
  277.213 82 66
  277.2153 82 66
  277.2177 61 49
  277.22 41 33
  277.2224 51 41
  277.2271 41 33
  277.2318 20 16
  277.2435 21 17
  294.3057 21 17
  294.3106 21 17
  294.313 21 17
  294.3178 31 25
  294.9912 21 17
  295.202 11 9
  295.2045 32 26
  295.2069 42 34
  295.2093 139 111
  295.2117 215 172
  295.2142 169 135
  295.2166 269 215
  295.219 506 405
  295.2214 550 440
  295.2238 714 572
  295.2263 791 633
  295.2287 863 691
  295.2311 619 495
  295.2336 531 425
  295.236 510 408
  295.2384 368 295
  295.2408 260 208
  295.2433 151 121
  295.2457 108 86
  295.2481 65 52
  295.2505 54 43
  295.253 32 26
  295.2554 32 26
  295.2578 23 18
  295.3863 11 9
  296.226 20 16
  296.5393 11 9
  296.8699 11 9
  297.3782 11 9
  309.2318 20 16
  309.2368 20 16
  363.1936 41 33
  434.2557 41 33
  434.2616 31 25
  434.2704 20 16
  452.2419 31 25
  452.2449 20 16
  452.2479 20 16
  452.2539 20 16
  452.2569 20 16
  452.2659 20 16
  452.2689 41 33
  452.2719 71 57
  452.2749 71 57
  452.2779 31 25
  452.2809 20 16
  452.2839 31 25
  452.2869 41 33
  452.2899 41 33
  452.2929 31 25
  452.2959 20 16
  452.3109 20 16
  502.2782 20 16
  502.2971 31 25
  502.3066 20 16
  502.3193 20 16
  520.2845 31 25
  520.2877 20 16
  520.2909 20 16
  520.2941 31 25
  520.3006 31 25
  520.3038 20 16
  520.307 20 16
  520.3102 20 16
  659.4216 41 33
  659.4252 20 16
  659.4289 20 16
  659.4325 20 16
  659.4398 20 16
  659.4434 20 16
  659.447 31 25
  659.4579 20 16
  659.4615 20 16
  728.4838 20 16
  729.703 22 18
  730.4083 20 16
  730.4312 21 17
  730.435 52 42
  730.4388 51 41
  730.4426 52 42
  730.4503 32 26
  730.454 90 72
  730.4579 181 145
  730.4617 113 90
  730.4655 159 127
  730.4694 344 275
  730.4731 239 191
  730.477 320 256
  730.4808 556 445
  730.4846 620 496
  730.4884 724 580
  730.4922 902 722
  730.496 886 709
  730.4998 1081 865
  730.5037 946 757
  730.5074 1248 999
  730.5113 1127 902
  730.5151 1009 808
  730.5189 912 730
  730.5227 1013 811
  730.5266 717 574
  730.5303 507 406
  730.5342 405 324
  730.538 309 247
  730.5418 206 165
  730.5456 184 147
  730.5494 125 100
  730.5532 81 65
  730.5571 67 54
  730.5609 80 64
  730.5647 44 35
  730.5685 23 18
  730.5761 11 9
  730.5799 38 30
  730.5837 32 26
  731.5261 20 16
  731.5413 20 16
  745.4601 20 16
  745.464 31 25
  745.4987 20 16
  804.4987 20 16
  804.5027 31 25
  804.5107 41 33
  804.5147 31 25
  804.5187 20 16
  804.5227 51 41
  804.5267 102 82
  804.5307 41 33
  804.5347 61 49
  804.5388 41 33
  804.5427 61 49
  804.5468 82 66
  804.5507 31 25
  804.5547 41 33
  804.5587 20 16
  804.5627 31 25
  804.5667 31 25
//