ACCESSION: MSBNK-RIKEN_IMS-LQA00105
RECORD_TITLE: PC(16:1e/8,9-EpETE); 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$NAME: PC(16:1e/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₈P
CH$EXACT_MASS: 779.546502
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-17-18-19-20-22-24-28-32-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-31-27-26-30-34-43-42(53-43)33-29-25-23-21-15-13-11-9-7-2/h9,11,15,21,25-26,29-30,32,37,41-43H,6-8,10,12-14,16-20,22-24,27-28,31,33-36,38-40H2,1-5H3/b11-9-,21-15-,29-25-,30-26-,37-32-
CH$LINK: INCHIKEY MYFGUDMPIBZEGG-NSPNMZJWSA-N
CH$LINK: PUBCHEM CID:134751282

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$FOCUSED_ION: PRECURSOR_M/Z 838.560358
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-03di-0011100900-f16608a0a59a7dc3f344
PK$NUM_PEAK: 291
PK$PEAK: m/z int. rel.int.
  111.0367 12 11
  111.0441 12 11
  111.0707 12 11
  123.0766 24 23
  123.0797 24 23
  123.0812 24 23
  123.0828 12 11
  123.089 12 11
  127.0668 12 11
  127.0715 12 11
  127.0731 12 11
  127.0747 24 23
  127.0762 12 11
  127.0778 12 11
  135.1158 12 11
  135.1223 12 11
  139.0701 12 11
  139.075 24 23
  139.0767 12 11
  149.0528 12 11
  149.0545 12 11
  149.1247 24 23
  149.1264 12 11
  149.1298 48 46
  149.1333 24 23
  149.135 24 23
  149.1401 12 11
  155.0624 12 11
  155.0677 24 23
  155.0694 24 23
  155.0712 36 34
  155.0729 24 23
  155.0746 12 11
  155.0764 12 11
  155.0799 12 11
  161.125 24 23
  161.1268 12 11
  161.1303 24 23
  167.0444 12 11
  167.0608 12 11
  167.0662 36 34
  167.068 48 46
  167.0698 36 34
  167.0716 36 34
  167.0735 48 46
  167.0753 36 34
  167.0825 12 11
  168.032 12 11
  168.0411 12 11
  168.0447 12 11
  168.0466 12 11
  177.122 12 11
  177.1276 12 11
  190.1273 12 11
  190.135 24 23
  190.1389 12 11
  201.1531 12 11
  201.1591 12 11
  201.1631 24 23
  201.167 12 11
  207.1528 12 11
  207.177 12 11
  219.1696 12 11
  219.1716 12 11
  219.1758 12 11
  224.0636 12 11
  224.0741 12 11
  224.0804 12 11
  227.1793 12 11
  227.1962 12 11
  229.1835 12 11
  229.2027 12 11
  239.2346 12 11
  239.2411 12 11
  239.2476 12 11
  239.2498 12 11
  253.2148 24 23
  253.217 12 11
  253.2215 12 11
  253.2237 36 34
  255.1983 12 11
  255.2005 24 23
  255.205 12 11
  255.2072 87 83
  255.2095 60 57
  255.2117 12 11
  255.214 48 46
  255.2162 12 11
  255.2184 24 23
  255.2207 36 34
  255.2229 12 11
  255.2274 12 11
  255.2296 12 11
  255.2319 36 34
  255.2341 12 11
  255.2364 12 11
  265.8625 12 11
  265.8717 12 11
  273.1729 12 11
  273.1752 12 11
  273.2054 12 11
  273.21 24 23
  273.2123 24 23
  273.2146 24 23
  273.2169 24 23
  273.2193 12 11
  273.2239 12 11
  279.0621 12 11
  279.0668 12 11
  279.0715 12 11
  281.1889 12 11
  281.2336 12 11
  281.2477 24 23
  289.2134 12 11
  289.223 12 11
  299.1893 12 11
  299.1917 48 46
  299.1942 24 23
  299.1966 12 11
  299.199 60 57
  299.2014 48 46
  299.2039 60 57
  299.2063 48 46
  299.2112 12 11
  299.216 12 11
  317.1909 24 23
  317.1934 36 34
  317.1959 24 23
  317.1984 66 63
  317.2009 76 73
  317.2034 172 164
  317.2059 196 187
  317.2084 356 340
  317.2109 291 278
  317.2134 261 250
  317.2159 142 136
  317.2184 103 98
  317.2209 87 83
  317.2234 60 57
  317.2259 84 80
  317.2284 24 23
  317.2309 12 11
  317.2334 12 11
  317.2359 12 11
  375.2115 12 11
  375.2197 12 11
  375.2251 12 11
  375.2332 24 23
  375.2441 12 11
  393.2283 12 11
  393.2645 12 11
  422.8492 12 11
  422.8607 12 11
  433.2488 12 11
  433.2839 12 11
  440.0187 24 23
  446.2779 12 11
  446.2868 24 23
  446.2898 36 34
  446.2927 24 23
  446.2957 36 34
  446.2986 36 34
  446.3016 60 57
  446.3046 24 23
  446.3075 60 57
  446.3105 12 11
  446.3134 36 34
  446.3164 12 11
  446.3224 12 11
  446.3253 12 11
  451.4303 12 11
  451.4393 12 11
  464.2836 12 11
  464.2957 122 117
  464.2987 65 62
  464.3017 48 46
  464.3047 74 71
  464.3078 156 149
  464.3108 130 124
  464.3138 149 142
  464.3169 123 118
  464.3199 66 63
  464.3229 73 70
  464.3259 101 97
  464.3289 48 46
  464.332 12 11
  464.335 24 23
  464.338 36 34
  464.341 12 11
  464.3441 12 11
  466.2954 12 11
  466.3136 12 11
  466.3167 12 11
  466.3227 12 11
  466.3288 12 11
  466.3318 12 11
  466.3348 12 11
  524.2742 12 11
  524.2902 12 11
  553.2548 12 11
  553.2714 12 11
  553.2845 12 11
  640.0503 24 23
  693.4279 12 11
  693.4537 12 11
  762.0848 12 11
  762.0964 12 11
  762.1002 12 11
  762.1119 12 11
  762.1196 12 11
  762.1622 12 11
  764.3903 12 11
  764.4562 23 22
  764.46 12 11
  764.4678 12 11
  764.4717 23 22
  764.4794 35 33
  764.4833 35 33
  764.4872 86 82
  764.491 158 151
  764.4949 112 107
  764.4988 335 320
  764.5027 399 381
  764.5065 527 504
  764.5104 594 568
  764.5143 932 891
  764.5182 1002 958
  764.5221 1000 956
  764.5259 1045 999
  764.5298 947 905
  764.5337 771 737
  764.5376 653 624
  764.5414 431 412
  764.5453 300 287
  764.5492 325 311
  764.5531 165 158
  764.557 135 129
  764.5609 76 73
  764.5648 78 75
  764.5725 23 22
  764.5803 35 33
  764.5841 23 22
  764.5919 12 11
  764.6035 12 11
  778.4409 12 11
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  778.4644 24 23
  778.4722 24 23
  778.48 12 11
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  779.4861 24 23
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  779.5213 12 11
  807.48 24 23
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  807.492 48 46
  807.496 36 34
  807.5 12 11
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  807.512 36 34
  807.5199 12 11
  807.5358 12 11
  838.5002 24 23
  838.5205 12 11
  838.5246 36 34
  838.5327 48 46
  838.5367 12 11
  838.5408 48 46
  838.5449 76 73
  838.549 97 93
  838.553 108 103
  838.5571 60 57
  838.5612 65 62
  838.5652 86 82
  838.5693 48 46
  838.5733 36 34
  838.5774 60 57
  838.5814 24 23
  838.5895 24 23
  838.5936 12 11
  838.5977 12 11
  838.6058 12 11
  838.6099 12 11
  838.6261 12 11
  838.6302 12 11
  838.7114 12 11
  838.7236 12 11
//