ACCESSION: MSBNK-RIKEN_IMS-LQA00199
RECORD_TITLE: PE(16:1/14,15-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$NAME: PE(16:1/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₀NO₉P
CH$EXACT_MASS: 751.478817
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C41H70NO9P/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-28-24-21-18-15-14-16-19-22-26-30-39-38(51-39)29-25-6-4-2/h6,10-11,14,16,18,21-22,25-26,37-39H,3-5,7-9,12-13,15,17,19-20,23-24,27-36,42H2,1-2H3,(H,45,46)/b11-10-,16-14-,21-18-,25-6-,26-22-
CH$LINK: INCHIKEY WZWNPGBLELJTRC-LIHWUGRXSA-N
CH$LINK: PUBCHEM CID:134777721

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$FOCUSED_ION: PRECURSOR_M/Z 750.4715433
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0092000700-af647e2e66aa9bb0a313
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  78.96077 10 43
  140.0116 10 43
  140.015 10 43
  140.0166 10 43
  175.1468 10 43
  175.1505 10 43
  196.0346 10 43
  196.0385 15 64
  196.0425 15 64
  196.0544 10 43
  201.1586 10 43
  207.1257 10 43
  207.1318 25 106
  207.1338 10 43
  207.1358 25 106
  207.1379 10 43
  207.1399 20 85
  207.1419 25 106
  207.144 20 85
  207.146 20 85
  207.1501 10 43
  207.1521 10 43
  219.1272 10 43
  219.1335 10 43
  219.1356 10 43
  219.1398 10 43
  219.1419 10 43
  219.144 10 43
  219.1481 10 43
  247.1385 10 43
  248.1355 10 43
  248.1443 20 85
  248.1488 20 85
  253.1997 25 106
  253.2042 76 323
  253.2064 92 391
  253.2086 97 412
  253.2109 102 434
  253.2131 143 608
  253.2154 168 714
  253.2176 235 999
  253.2199 184 782
  253.2221 168 714
  253.2244 158 672
  253.2266 107 455
  253.2289 102 434
  253.2311 56 238
  253.2333 15 64
  253.2356 10 43
  253.2378 15 64
  253.2491 20 85
  255.2041 10 43
  255.2063 15 64
  255.2108 15 64
  255.2153 10 43
  255.2176 10 43
  255.2198 15 64
  255.2221 10 43
  273.2236 10 43
  299.1901 10 43
  299.1925 10 43
  299.2047 10 43
  299.2096 10 43
  317.1936 25 106
  317.1986 25 106
  317.2011 25 106
  317.2036 31 132
  317.2061 61 259
  317.2086 61 259
  317.2112 41 174
  317.2137 71 302
  317.2162 112 476
  317.2187 36 153
  317.2212 20 85
  317.2237 46 196
  317.2262 25 106
  317.2338 20 85
  317.2438 10 43
  432.2577 15 64
  432.2723 10 43
  450.2415 20 85
  450.2505 10 43
  450.2565 15 64
  450.2595 15 64
  450.2625 10 43
  450.2654 10 43
  450.2684 10 43
  450.2774 10 43
  450.2924 10 43
  748.1211 10 43
  750.4114 15 64
  750.423 10 43
  750.4269 10 43
  750.4307 31 132
  750.4346 31 132
  750.4385 31 132
  750.4423 20 85
  750.4462 66 281
  750.4501 82 349
  750.4539 87 370
  750.4578 56 238
  750.4617 133 565
  750.4655 66 281
  750.4694 82 349
  750.4733 102 434
  750.4771 153 650
  750.481 117 497
  750.4849 112 476
  750.4887 92 391
  750.4926 71 302
  750.4965 97 412
  750.5003 41 174
  750.5042 46 196
  750.5081 56 238
  750.5119 36 153
  750.5157 25 106
  750.5196 20 85
  750.5235 25 106
  750.5273 10 43
  750.5389 20 85
  750.5699 10 43
//