ACCESSION: MSBNK-RIKEN_IMS-LQA00010
RECORD_TITLE: PC(14:0/15-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$NAME: PC(14:0/15-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₄NO₉P
CH$EXACT_MASS: 768.028
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CC
CH$IUPAC: InChI=1S/C42H74NO9P/c1-6-8-10-12-13-14-15-19-22-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-23-20-17-16-18-21-24-28-32-39(44)31-27-11-9-7-2/h9,11,16,18,20,23-24,27-28,31,39-40,44H,6-8,10,12-15,17,19,21-22,25-26,29-30,32-38H2,1-5H3/b11-9-,18-16-,23-20-,28-24-,31-27+
CH$LINK: INCHIKEY AFJHXIDOTBQORH-JKMPURNGSA-N
CH$LINK: PUBCHEM CID:134717940

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$SPLASH: splash10-0udi-0022000900-caf66e10149d2a925936
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
  168.044 10 30
  175.1409 10 30
  175.1465 10 30
  175.1521 10 30
  175.154 10 30
  201.1703 10 30
  219.127 15 45
  219.1332 15 45
  219.1353 25 74
  219.1374 25 74
  219.1395 25 74
  219.1416 31 92
  219.1437 15 45
  219.1458 15 45
  219.1499 15 45
  219.152 10 30
  219.1562 10 30
  224.0607 10 30
  224.067 10 30
  224.0755 10 30
  224.0776 20 59
  227.1867 10 30
  227.1889 25 74
  227.191 41 122
  227.1931 51 152
  227.1953 56 166
  227.1974 107 318
  227.1995 92 274
  227.2016 87 259
  227.2038 66 196
  227.2059 51 152
  227.208 56 166
  227.2101 51 152
  227.2123 25 74
  227.2144 15 45
  227.2165 15 45
  247.1272 10 30
  247.1338 10 30
  248.133 15 45
  248.1352 10 30
  248.1374 15 45
  248.1441 15 45
  248.1485 10 30
  255.1971 10 30
  255.1993 10 30
  255.2038 15 45
  255.2061 31 92
  255.2106 10 30
  255.2128 25 74
  255.2151 10 30
  255.2173 20 59
  255.2218 20 59
  255.2263 10 30
  299.1826 15 45
  299.185 15 45
  299.1874 10 30
  299.1899 10 30
  299.1923 10 30
  299.1948 25 74
  299.1972 10 30
  299.1996 10 30
  299.2021 31 92
  299.2045 36 107
  299.207 20 59
  299.2094 31 92
  299.2119 15 45
  317.1933 20 59
  317.1959 41 122
  317.1984 25 74
  317.2009 66 196
  317.2034 51 152
  317.2059 97 288
  317.2084 122 363
  317.2109 112 333
  317.2134 61 181
  317.2159 87 259
  317.2184 66 196
  317.221 61 181
  317.2235 71 211
  317.226 25 74
  317.2285 20 59
  317.231 20 59
  317.2336 15 45
  317.2361 10 30
  317.2386 10 30
  317.2411 31 92
  317.2436 10 30
  363.1937 10 30
  363.2125 15 45
  434.2693 10 30
  434.2722 10 30
  452.2615 20 59
  452.2675 20 59
  452.2735 10 30
  452.2765 15 45
  452.2795 20 59
  452.2825 25 74
  452.2885 25 74
  452.2915 10 30
  452.2945 10 30
  452.2975 10 30
  452.3005 15 45
  452.3185 10 30
  681.4159 10 30
  681.4269 10 30
  681.4307 20 59
  751.9158 10 30
  752.4227 10 30
  752.4266 10 30
  752.4305 26 77
  752.4343 10 30
  752.4382 21 62
  752.4421 41 122
  752.4459 103 306
  752.4498 62 184
  752.4537 73 217
  752.4576 115 342
  752.4614 110 327
  752.4653 229 681
  752.4692 192 571
  752.473 189 562
  752.4769 231 687
  752.4808 215 639
  752.4847 258 767
  752.4885 336 999
  752.4924 205 610
  752.4963 293 871
  752.5001 225 669
  752.504 300 892
  752.5079 241 717
  752.5118 237 705
  752.5156 157 467
  752.5195 173 514
  752.5234 126 375
  752.5272 89 265
  752.5311 41 122
  752.535 68 202
  752.5388 41 122
  752.5427 62 184
  752.5466 31 92
  752.5505 31 92
  752.5543 10 30
  752.5582 10 30
  752.5737 10 30
  753.4719 10 30
  753.4952 10 30
  753.4991 10 30
  753.5107 10 30
  766.4634 10 30
  766.5063 10 30
  766.522 10 30
  766.5532 10 30
  767.4363 15 45
  826.4856 10 30
  826.4937 10 30
  826.5018 20 59
  826.5099 10 30
  826.514 25 74
  826.5181 10 30
  826.5221 15 45
  826.5262 10 30
  826.5302 10 30
  826.5343 25 74
  826.5383 20 59
  826.5424 20 59
  826.5464 10 30
  826.5627 15 45
//