ACCESSION: MSBNK-RIKEN_IMS-LQA00232
RECORD_TITLE: PE(18:0/14,15-EET); 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$NAME: PE(18:0/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₈NO₉P
CH$EXACT_MASS: 784.071
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
CH$IUPAC: InChI=1S/C43H78NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-30-26-23-20-17-16-18-21-24-28-32-41-40(53-41)31-27-6-4-2/h16,18,20,23-24,28,39-41H,3-15,17,19,21-22,25-27,29-38,44H2,1-2H3,(H,47,48)/b18-16-,23-20-,28-24-
CH$LINK: INCHIKEY NZQMGMDGNQGVRL-MDXJTCNISA-N
CH$LINK: PUBCHEM CID:134754281

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$FOCUSED_ION: PRECURSOR_M/Z 782.5341436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0042010900-d0fe9a560c9b5875bda0
PK$NUM_PEAK: 319
PK$PEAK: m/z int. rel.int.
  78.96058 20 28
  78.96183 31 43
  113.0945 20 28
  121.1078 31 43
  140.0097 20 28
  140.0114 20 28
  140.0164 31 43
  149.1324 20 28
  152.9927 31 43
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  152.9979 61 84
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  153.0014 31 43
  153.0031 31 43
  153.0049 20 28
  153.0084 20 28
  174.9767 20 28
  175.1429 31 43
  175.1447 41 56
  175.1466 20 28
  175.1485 20 28
  175.1522 20 28
  175.1541 31 43
  196.0344 20 28
  196.0364 20 28
  196.0383 41 56
  196.0403 20 28
  196.0443 51 70
  196.0462 20 28
  203.1726 20 28
  203.1766 20 28
  205.9757 20 28
  205.9879 20 28
  219.1333 31 43
  219.1354 71 98
  219.1375 51 70
  219.1396 51 70
  219.1416 31 43
  219.1479 41 56
  219.15 31 43
  219.1542 20 28
  221.1451 20 28
  223.7229 20 28
  253.2107 20 28
  253.2174 20 28
  253.2242 20 28
  255.2151 20 28
  255.2196 31 43
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  255.2242 61 84
  255.2287 122 168
  255.2309 61 84
  255.2332 102 140
  255.2354 92 127
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  255.2422 51 70
  255.2444 41 56
  255.2467 20 28
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  255.2557 20 28
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  257.2207 31 43
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  257.2275 51 70
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  283.2444 62 85
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  283.2563 228 314
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  283.2634 504 694
  283.2657 388 534
  283.2681 337 464
  283.2705 400 550
  283.2729 189 260
  283.2752 158 217
  283.2776 94 129
  283.28 31 43
  283.2824 73 100
  283.2848 42 58
  283.2871 21 29
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  286.02 11 15
  301.1994 20 28
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  301.2043 51 70
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  301.2166 82 113
  301.219 112 154
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  317.221 21 29
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  319.2044 62 85
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  319.2094 83 114
  319.2119 83 114
  319.2145 135 186
  319.217 155 213
  319.2195 239 329
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  319.2271 238 327
  319.2296 205 282
  319.2321 205 282
  319.2346 185 255
  319.2372 143 197
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  319.2422 144 198
  319.2447 62 85
  319.2473 51 70
  319.2498 31 43
  391.2061 20 28
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  391.22 31 43
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  391.2284 61 84
  391.2312 51 70
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  391.2479 20 28
  417.2387 20 28
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  480.2917 31 43
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  480.3071 41 56
  480.3102 51 70
  480.3133 82 113
  480.3164 51 70
  480.3195 20 28
  480.3226 51 70
  480.3257 92 127
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  480.3319 31 43
  480.335 20 28
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  518.2402 61 84
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//