ACCESSION: MSBNK-RIKEN_IMS-LQA00088
RECORD_TITLE: PC(16:1/19,20-EpDPE); 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$NAME: PC(16:1/19,20-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₇₈NO₉P
CH$EXACT_MASS: 820.104
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C46H78NO9P/c1-6-8-9-10-11-12-13-17-21-24-27-30-33-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-34-31-28-25-22-19-16-14-15-18-20-23-26-29-32-35-44-43(7-2)56-44/h12-15,19-20,22-23,28-29,31-32,42-44H,6-11,16-18,21,24-27,30,33-41H2,1-5H3/b13-12-,15-14-,22-19-,23-20-,31-28-,32-29-
CH$LINK: INCHIKEY HVKIUKVJXSEKRE-CBMIBHPHSA-N
CH$LINK: PUBCHEM CID:134736727

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$FOCUSED_ION: PRECURSOR_M/Z 878.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0040000090-f65d69b0b191fe43d4fc
PK$NUM_PEAK: 253
PK$PEAK: m/z int. rel.int.
  107.0931 7 17
  168.0404 17 41
  168.0459 7 17
  187.1489 7 17
  224.0632 7 17
  224.0674 7 17
  224.0695 10 24
  224.0737 7 17
  234.6679 7 17
  241.1926 7 17
  241.1948 14 34
  241.197 7 17
  241.1992 10 24
  241.2014 7 17
  241.2036 14 34
  250.5218 7 17
  252.4304 7 17
  253.1887 7 17
  253.191 7 17
  253.1954 14 34
  253.1977 34 83
  253.1999 27 66
  253.2022 113 275
  253.2044 106 258
  253.2067 110 267
  253.2089 155 377
  253.2112 223 542
  253.2134 213 518
  253.2157 295 717
  253.2179 267 649
  253.2202 291 707
  253.2224 281 683
  253.2246 246 598
  253.2269 151 367
  253.2291 96 233
  253.2314 51 124
  253.2336 51 124
  253.2359 20 49
  253.2381 20 49
  253.2404 10 24
  253.2426 14 34
  253.2448 10 24
  253.2516 7 17
  254.2158 7 17
  259.1619 7 17
  271.1685 7 17
  271.1754 7 17
  279.2248 7 17
  279.2272 7 17
  279.2296 10 24
  279.2319 14 34
  279.2343 14 34
  279.2366 17 41
  279.239 14 34
  281.2065 17 41
  281.2159 10 24
  281.2207 31 75
  281.2231 10 24
  281.2254 7 17
  281.2278 24 58
  281.2301 31 75
  281.2325 7 17
  281.2372 10 24
  281.2585 7 17
  285.1765 10 24
  285.1789 10 24
  285.1813 7 17
  285.1837 20 49
  285.186 10 24
  285.1884 17 41
  285.1908 10 24
  285.1932 14 34
  285.2003 7 17
  285.2051 7 17
  299.215 7 17
  299.2175 14 34
  299.2248 7 17
  299.2272 7 17
  299.2297 10 24
  299.2321 14 34
  299.2346 17 41
  299.237 24 58
  299.2394 27 66
  299.2419 14 34
  299.2443 10 24
  299.2468 17 41
  299.2541 10 24
  317.2168 7 17
  325.2026 10 24
  325.2051 7 17
  325.2102 17 41
  325.2127 10 24
  325.2178 17 41
  325.2204 10 24
  325.2229 14 34
  325.228 7 17
  325.2306 7 17
  342.1267 7 17
  343.1923 7 17
  343.2028 10 24
  343.2054 10 24
  343.208 17 41
  343.2106 20 49
  343.2132 20 49
  343.2159 34 83
  343.2184 54 131
  343.2211 44 107
  343.2237 41 100
  343.2263 54 131
  343.2289 68 165
  343.2315 58 141
  343.2342 68 165
  343.2368 48 117
  343.2394 41 100
  343.242 10 24
  343.2446 17 41
  343.2472 7 17
  343.2498 7 17
  343.2524 7 17
  435.2622 7 17
  460.2982 7 17
  460.3012 7 17
  460.3648 7 17
  478.2639 10 24
  478.2732 17 41
  478.2762 7 17
  478.2793 7 17
  478.2824 7 17
  478.2855 20 49
  478.2886 20 49
  478.2917 14 34
  478.2948 24 58
  478.2979 7 17
  478.3009 14 34
  478.304 14 34
  478.3071 17 41
  478.3102 17 41
  478.3133 10 24
  478.3164 7 17
  550.2845 7 17
  550.3043 7 17
  568.2861 14 34
  568.2928 10 24
  568.2962 7 17
  568.2996 7 17
  568.303 7 17
  568.3063 10 24
  568.3097 14 34
  568.313 7 17
  568.3164 7 17
  568.3198 10 24
  568.3265 7 17
  568.3299 7 17
  568.3467 7 17
  780.5073 7 17
  780.5151 7 17
  780.519 7 17
  780.523 7 17
  780.527 7 17
  780.5349 10 24
  780.5506 7 17
  791.5281 7 17
  802.0226 7 17
  802.0346 7 17
  804.426 7 17
  804.45 14 34
  804.454 20 49
  804.4579 45 109
  804.462 65 158
  804.4659 69 168
  804.47 41 100
  804.474 72 175
  804.478 94 228
  804.482 117 284
  804.486 119 289
  804.49 151 367
  804.494 206 501
  804.498 260 632
  804.502 214 520
  804.506 315 766
  804.51 357 868
  804.514 350 851
  804.518 411 999
  804.522 361 877
  804.526 404 982
  804.53 354 860
  804.534 408 992
  804.538 403 980
  804.542 361 877
  804.546 307 746
  804.55 275 668
  804.554 250 608
  804.558 207 503
  804.562 189 459
  804.566 148 360
  804.57 108 263
  804.574 79 192
  804.578 43 105
  804.582 39 95
  804.5861 17 41
  804.59 22 53
  804.5941 7 17
  804.598 17 41
  804.6021 7 17
  804.6061 7 17
  805.4988 7 17
  805.5108 10 24
  805.5148 10 24
  805.5228 10 24
  805.5269 10 24
  805.5308 10 24
  805.5349 14 34
  805.5389 7 17
  805.5508 10 24
  805.5549 14 34
  805.5669 7 17
  819.4747 10 24
  819.4908 7 17
  819.4989 10 24
  819.507 7 17
  819.511 7 17
  819.515 7 17
  819.5231 10 24
  875.8157 7 17
  878.4985 14 34
  878.5069 10 24
  878.5195 10 24
  878.5278 17 41
  878.532 7 17
  878.5361 44 107
  878.5403 24 58
  878.5446 27 66
  878.5487 54 131
  878.5529 34 83
  878.5571 34 83
  878.5613 44 107
  878.5654 31 75
  878.5696 37 90
  878.5738 37 90
  878.578 27 66
  878.5822 20 49
  878.5864 31 75
  878.5905 14 34
  878.5947 27 66
  878.5989 17 41
  878.6031 27 66
  878.6072 14 34
  878.6115 14 34
  878.6156 10 24
  878.6198 17 41
  878.624 14 34
  879.5778 7 17
  879.5904 7 17
//