ACCESSION: MSBNK-RIKEN_IMS-LQA00086
RECORD_TITLE: PC(16:1/18-HEPE); 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$NAME: PC(16:1/18-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₉P
CH$EXACT_MASS: 794.066
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-9-10-11-12-13-16-20-23-26-29-32-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-33-30-27-24-21-18-15-14-17-19-22-25-28-31-34-41(46)7-2/h12-13,15,17-19,24-25,27-28,31,34,41-42,46H,6-11,14,16,20-23,26,29-30,32-33,35-40H2,1-5H3/b13-12-,18-15-,19-17-,27-24-,28-25-,34-31+
CH$LINK: INCHIKEY GLHMCDUCFLISFM-IJNKCLHZSA-N
CH$LINK: PUBCHEM CID:134732790

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$FOCUSED_ION: PRECURSOR_M/Z 852.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-004i-0021000900-f4c11f85c65ac4fcea75
PK$NUM_PEAK: 216
PK$PEAK: m/z int. rel.int.
  78.95796 5 17
  109.1044 5 17
  161.1316 5 17
  161.1369 5 17
  168.0387 10 34
  168.0497 5 17
  201.1567 5 17
  215.1707 8 27
  215.1749 18 61
  215.1769 8 27
  215.179 18 61
  215.1811 10 34
  215.1831 8 27
  215.1852 8 27
  224.0653 5 17
  224.0675 5 17
  224.0696 10 34
  224.0717 5 17
  224.0738 5 17
  253.1955 5 17
  253.2 5 17
  253.2022 20 68
  253.2045 25 85
  253.2067 38 129
  253.209 46 156
  253.2112 59 200
  253.2135 89 301
  253.2157 76 257
  253.218 76 257
  253.2202 51 173
  253.2224 76 257
  253.2247 28 95
  253.2269 43 146
  253.2292 13 44
  253.2314 10 34
  253.2359 8 27
  253.2426 5 17
  254.2181 5 17
  255.1976 5 17
  255.1999 8 27
  255.2021 10 34
  255.2044 18 61
  255.2066 8 27
  255.2089 20 68
  255.2112 10 34
  255.2134 23 78
  255.2157 8 27
  255.2179 15 51
  255.2224 8 27
  255.2269 5 17
  259.1529 8 27
  259.1597 10 34
  259.1619 5 17
  259.1642 10 34
  259.1665 18 61
  259.1688 10 34
  259.171 10 34
  259.1733 23 78
  259.1756 8 27
  259.1778 5 17
  259.1801 5 17
  259.1824 15 51
  259.196 5 17
  273.203 5 17
  273.2147 8 27
  273.217 5 17
  273.224 8 27
  281.2444 5 17
  299.1809 5 17
  299.1833 5 17
  299.1858 5 17
  299.1906 5 17
  299.1931 23 78
  299.1955 15 51
  299.198 28 95
  299.2004 20 68
  299.2029 13 44
  299.2053 31 105
  299.2077 25 85
  299.2102 10 34
  299.2126 13 44
  299.2151 13 44
  299.2175 5 17
  299.2199 8 27
  317.1791 5 17
  317.1841 10 34
  317.1866 8 27
  317.1891 5 17
  317.1917 13 44
  317.1942 20 68
  317.1967 23 78
  317.1992 33 112
  317.2017 66 224
  317.2042 33 112
  317.2067 38 129
  317.2093 56 190
  317.2118 56 190
  317.2143 54 183
  317.2168 64 217
  317.2193 51 173
  317.2218 56 190
  317.2243 36 122
  317.2268 15 51
  317.2294 15 51
  317.2319 13 44
  317.2344 8 27
  317.2369 5 17
  317.2394 13 44
  460.2859 5 17
  460.289 5 17
  478.2576 5 17
  478.2638 5 17
  478.2668 8 27
  478.273 8 27
  478.2761 8 27
  478.2792 5 17
  478.2823 5 17
  478.2885 18 61
  478.2915 23 78
  478.2946 5 17
  478.2977 15 51
  478.3008 13 44
  478.3039 13 44
  478.3069 13 44
  478.31 15 51
  478.3131 10 34
  478.3162 10 34
  478.3193 5 17
  524.2595 5 17
  524.2691 5 17
  542.2838 5 17
  542.2969 5 17
  542.3134 5 17
  707.4297 5 17
  707.4447 8 27
  720.7393 5 17
  759.4861 5 17
  765.533 5 17
  776.0627 5 17
  778.4347 13 44
  778.4387 8 27
  778.4426 8 27
  778.4465 10 34
  778.4504 8 27
  778.4544 28 95
  778.4583 41 139
  778.4623 59 200
  778.4662 59 200
  778.4702 77 261
  778.4741 62 210
  778.478 166 562
  778.4819 127 430
  778.4859 185 626
  778.4898 180 610
  778.4938 216 731
  778.4977 245 830
  778.5016 232 786
  778.5056 235 796
  778.5095 259 877
  778.5134 295 999
  778.5174 227 769
  778.5213 173 586
  778.5253 188 637
  778.5292 174 589
  778.5331 195 660
  778.537 114 386
  778.541 128 433
  778.5449 62 210
  778.5489 46 156
  778.5528 36 122
  778.5568 31 105
  778.5607 41 139
  778.5646 23 78
  778.5685 10 34
  778.5725 23 78
  778.5764 8 27
  778.5804 5 17
  778.5843 13 44
  778.5883 8 27
  779.498 8 27
  779.5019 8 27
  779.5059 5 17
  779.5098 5 17
  779.5176 8 27
  779.5255 8 27
  779.5374 5 17
  779.5413 5 17
  793.4699 8 27
  793.4858 5 17
  808.7653 5 17
  852.4763 8 27
  852.4928 5 17
  852.501 8 27
  852.5051 15 51
  852.5093 10 34
  852.5134 15 51
  852.5175 13 44
  852.5216 15 51
  852.5258 18 61
  852.5298 28 95
  852.534 10 34
  852.5381 13 44
  852.5422 13 44
  852.5463 13 44
  852.5505 38 129
  852.5546 38 129
  852.5587 20 68
  852.5628 23 78
  852.567 20 68
  852.571 15 51
  852.5752 18 61
  852.5793 13 44
  852.5834 13 44
  852.5875 5 17
  852.5999 8 27
  852.9913 5 17
//