ACCESSION: MSBNK-RIKEN_IMS-LQA00089
RECORD_TITLE: PC(16:1/20-HDoHE); 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$NAME: PC(16:1/20-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₇₈NO₉P
CH$EXACT_MASS: 819.541417
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C46H78NO9P/c1-6-8-9-10-11-12-13-18-22-25-28-31-34-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-35-32-29-26-23-20-17-15-14-16-19-21-24-27-30-33-36-43(48)7-2/h12-15,19-21,23,27,29-30,32-33,36,43-44,48H,6-11,16-18,22,24-26,28,31,34-35,37-42H2,1-5H3/b13-12-,15-14-,21-19-,23-20-,30-27-,32-29-,36-33+
CH$LINK: INCHIKEY RQRDCKBXGUDIKU-IUHAGIGZSA-N
CH$LINK: PUBCHEM CID:134764810

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$SPLASH: splash10-0udi-0021000090-a1e1661f3c51694b8c00
PK$NUM_PEAK: 197
PK$PEAK: m/z int. rel.int.
  161.1364 4 29
  187.1484 4 29
  224.0625 4 29
  224.073 4 29
  241.1875 4 29
  241.1897 4 29
  241.1918 4 29
  241.194 8 58
  241.1962 4 29
  241.1984 6 44
  241.2006 6 44
  241.2028 6 44
  241.205 6 44
  242.0889 4 29
  253.1991 4 29
  253.2014 10 73
  253.2036 18 131
  253.2058 29 211
  253.2081 27 197
  253.2103 29 211
  253.2126 49 357
  253.2148 45 328
  253.2171 49 357
  253.2193 61 445
  253.2216 45 328
  253.2238 22 160
  253.226 27 197
  253.2283 12 88
  253.2305 16 117
  253.2328 6 44
  253.2373 6 44
  253.2418 4 29
  259.1747 4 29
  279.2286 4 29
  279.231 4 29
  281.2103 4 29
  281.215 4 29
  281.2173 4 29
  281.2197 10 73
  281.2221 6 44
  281.2245 14 102
  281.2268 10 73
  281.2292 10 73
  281.2315 6 44
  281.2339 10 73
  281.2458 6 44
  285.1731 8 58
  285.1755 6 44
  285.1827 8 58
  285.1874 10 73
  285.1922 4 29
  285.1946 4 29
  285.197 4 29
  299.2238 4 29
  299.2262 4 29
  299.2287 10 73
  299.2336 10 73
  299.236 10 73
  299.2409 8 58
  299.2433 4 29
  299.2457 4 29
  299.2482 4 29
  299.2506 4 29
  317.2333 4 29
  325.2014 8 58
  325.204 6 44
  325.2065 4 29
  325.209 6 44
  325.2116 10 73
  325.2141 4 29
  325.2167 8 58
  325.2192 4 29
  325.2218 6 44
  325.2243 8 58
  325.2294 6 44
  325.2345 4 29
  343.1989 4 29
  343.2016 4 29
  343.2068 4 29
  343.212 8 58
  343.2146 4 29
  343.2173 27 197
  343.2198 22 160
  343.2225 10 73
  343.2251 20 146
  343.2277 22 160
  343.2303 31 226
  343.2329 20 146
  343.2356 20 146
  343.2382 12 88
  343.2408 16 117
  343.2434 12 88
  343.246 10 73
  343.2486 10 73
  343.2565 6 44
  344.2401 4 29
  460.2874 4 29
  478.2621 4 29
  478.2683 4 29
  478.2714 8 58
  478.2745 6 44
  478.2776 8 58
  478.2868 4 29
  478.293 4 29
  478.2961 12 88
  478.2992 6 44
  478.3022 4 29
  478.3053 14 102
  478.3269 4 29
  733.4479 6 44
  733.4556 6 44
  733.4633 8 58
  733.4824 4 29
  802.0074 4 29
  804.4427 4 29
  804.4467 6 44
  804.4547 8 58
  804.4587 10 73
  804.4628 16 117
  804.4667 8 58
  804.4708 22 160
  804.4747 14 102
  804.4788 33 241
  804.4827 39 284
  804.4868 39 284
  804.4907 57 416
  804.4948 92 671
  804.4988 82 598
  804.5027 98 715
  804.5068 106 773
  804.5107 92 671
  804.5148 124 904
  804.5187 106 773
  804.5228 126 919
  804.5268 114 831
  804.5308 120 875
  804.5348 137 999
  804.5388 86 627
  804.5428 100 729
  804.5468 84 613
  804.5508 100 729
  804.5548 80 583
  804.5588 53 386
  804.5628 33 241
  804.5668 39 284
  804.5708 24 175
  804.5748 29 211
  804.5788 16 117
  804.5828 10 73
  804.5868 10 73
  804.5948 6 44
  804.5988 4 29
  805.4716 4 29
  805.4955 6 44
  805.5236 4 29
  805.5276 4 29
  805.5436 6 44
  805.5596 6 44
  819.4673 4 29
  819.4915 4 29
  819.4996 4 29
  819.5037 4 29
  878.4197 4 29
  878.4323 4 29
  878.4531 4 29
  878.4866 6 44
  878.4991 14 102
  878.5033 8 58
  878.5117 8 58
  878.5159 10 73
  878.52 10 73
  878.5242 4 29
  878.5284 12 88
  878.5326 6 44
  878.5368 14 102
  878.541 6 44
  878.5452 18 131
  878.5493 18 131
  878.5535 22 160
  878.5577 29 211
  878.5619 14 102
  878.566 20 146
  878.5703 16 117
  878.5744 14 102
  878.5786 8 58
  878.5828 10 73
  878.587 18 131
  878.5911 6 44
  878.5953 14 102
  878.5995 12 88
  878.6037 4 29
  878.6079 4 29
  878.6121 10 73
  878.6246 4 29
  879.5784 4 29
  879.5868 4 29
  879.591 4 29
//