ACCESSION: MSBNK-RIKEN_IMS-LQA00021
RECORD_TITLE: PC(14:0/8,9-EpETE); 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$NAME: PC(14:0/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₄NO₉P
CH$EXACT_MASS: 768.028
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H74NO9P/c1-6-8-10-12-14-16-17-19-21-23-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-24-27-31-40-39(52-40)30-26-22-20-18-15-13-11-9-7-2/h9,11,15,18,22,24,26-27,38-40H,6-8,10,12-14,16-17,19-21,23,25,28-37H2,1-5H3/b11-9-,18-15-,26-22-,27-24-
CH$LINK: INCHIKEY VMQVWHISUBRBPL-LDSFAQSVSA-N
CH$LINK: PUBCHEM CID:134773592

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$FOCUSED_ION: PRECURSOR_M/Z 826.5239725
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0031000900-2589ad86c8b61e9da183
PK$NUM_PEAK: 196
PK$PEAK: m/z int. rel.int.
  95.09184 5 23
  123.0825 10 46
  123.0841 5 23
  127.0747 5 23
  127.0779 5 23
  149.1284 5 23
  149.1318 5 23
  149.1387 8 37
  152.9921 5 23
  155.0671 8 37
  155.0689 5 23
  155.0742 5 23
  161.1308 5 23
  167.0663 5 23
  167.0681 10 46
  167.0699 8 37
  167.0736 15 69
  168.0379 8 37
  168.0452 10 46
  190.1422 5 23
  201.1618 5 23
  201.1678 8 37
  201.1718 8 37
  224.0622 5 23
  224.0665 5 23
  224.0686 8 37
  224.0707 5 23
  224.0728 13 60
  224.0749 5 23
  224.077 5 23
  227.1777 5 23
  227.1798 8 37
  227.1819 10 46
  227.1841 13 60
  227.1862 10 46
  227.1883 38 175
  227.1904 33 152
  227.1926 54 249
  227.1947 76 350
  227.1968 76 350
  227.1989 94 433
  227.2011 122 562
  227.2032 87 401
  227.2053 94 433
  227.2075 97 447
  227.2096 64 295
  227.2117 41 189
  227.2138 18 83
  227.216 20 92
  227.2181 10 46
  227.2202 13 60
  227.2224 5 23
  227.2309 5 23
  253.2146 10 46
  253.2236 8 37
  255.201 8 37
  255.2033 8 37
  255.2055 18 83
  255.2078 13 60
  255.2123 13 60
  255.2145 15 69
  255.2168 13 60
  255.2213 13 60
  255.2281 8 37
  255.2416 5 23
  273.1762 5 23
  273.2112 5 23
  273.2228 8 37
  273.2252 5 23
  281.2479 5 23
  299.1796 5 23
  299.1918 5 23
  299.1967 10 46
  299.1991 13 60
  299.2016 5 23
  299.204 20 92
  299.2065 8 37
  299.2089 10 46
  299.2138 8 37
  317.1903 10 46
  317.1928 13 60
  317.1954 20 92
  317.1979 25 115
  317.2004 33 152
  317.2029 59 272
  317.2054 43 198
  317.2079 61 281
  317.2104 54 249
  317.213 71 327
  317.2155 66 304
  317.218 71 327
  317.2205 31 143
  317.223 54 249
  317.2255 20 92
  317.228 8 37
  317.2305 10 46
  317.2331 5 23
  317.2356 10 46
  317.2381 5 23
  317.2406 5 23
  434.2484 5 23
  434.2542 5 23
  434.2572 8 37
  434.269 8 37
  452.2552 8 37
  452.2642 13 60
  452.2672 5 23
  452.2702 13 60
  452.2732 13 60
  452.2762 20 92
  452.2792 23 106
  452.2822 23 106
  452.2852 25 115
  452.2882 20 92
  452.2912 13 60
  452.2942 10 46
  452.2972 5 23
  452.3002 8 37
  452.3032 10 46
  524.2703 5 23
  542.2686 5 23
  542.2751 8 37
  542.285 5 23
  542.2916 5 23
  681.4196 5 23
  750.1488 5 23
  752.4073 5 23
  752.4151 5 23
  752.4267 20 92
  752.4306 10 46
  752.4344 25 115
  752.4384 23 106
  752.4422 20 92
  752.446 52 239
  752.45 46 212
  752.4538 98 451
  752.4577 137 631
  752.4615 178 819
  752.4654 129 594
  752.4693 215 990
  752.4731 202 930
  752.4771 213 981
  752.4809 181 833
  752.4848 217 999
  752.4886 164 755
  752.4925 201 925
  752.4964 200 921
  752.5002 187 861
  752.5042 204 939
  752.508 176 810
  752.5118 162 746
  752.5157 165 760
  752.5196 121 557
  752.5235 84 387
  752.5273 67 308
  752.5313 59 272
  752.5351 31 143
  752.5389 20 92
  752.5428 33 152
  752.5467 31 143
  752.5506 13 60
  752.5544 13 60
  752.5583 10 46
  752.5622 5 23
  752.5699 5 23
  753.4682 5 23
  753.4837 5 23
  753.4915 5 23
  753.4953 5 23
  753.5031 8 37
  753.5341 5 23
  826.4656 5 23
  826.4737 5 23
  826.4818 8 37
  826.4858 5 23
  826.4899 13 60
  826.494 5 23
  826.498 5 23
  826.5021 5 23
  826.5062 18 83
  826.5102 13 60
  826.5143 23 106
  826.5183 13 60
  826.5224 18 83
  826.5264 28 129
  826.5345 28 129
  826.5386 8 37
  826.5427 10 46
  826.5467 10 46
  826.5508 15 69
  826.5548 10 46
  826.5589 15 69
  826.5629 8 37
  826.567 15 69
  826.571 10 46
  826.5751 8 37
//