ACCESSION: MSBNK-RIKEN_IMS-LQA00201
RECORD_TITLE: PE(16:1/17,18-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$NAME: PE(16:1/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₀NO₉P
CH$EXACT_MASS: 751.478817
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C41H70NO9P/c1-3-5-6-7-8-9-10-12-16-19-22-25-28-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-29-26-23-20-17-14-11-13-15-18-21-24-27-30-39-38(4-2)51-39/h9-11,14-15,18,20,23-24,27,37-39H,3-8,12-13,16-17,19,21-22,25-26,28-36,42H2,1-2H3,(H,45,46)/b10-9-,14-11-,18-15-,23-20-,27-24-
CH$LINK: INCHIKEY QBLAQPHAGKHVQF-GDXQJOFXSA-N
CH$LINK: PUBCHEM CID:134760166

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$SPLASH: splash10-0udi-0083000900-a9123d08b06c38c42d5a
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  140.0048 10 89
  140.0098 10 89
  196.0326 15 134
  196.0345 20 178
  201.1685 15 134
  214.0502 10 89
  215.1726 10 89
  215.1768 10 89
  215.1788 10 89
  215.1809 25 223
  215.183 10 89
  215.185 10 89
  253.202 31 277
  253.2042 20 178
  253.2065 36 321
  253.2087 25 223
  253.211 71 633
  253.2132 71 633
  253.2155 97 865
  253.2177 112 999
  253.2199 87 776
  253.2222 87 776
  253.2244 66 589
  253.2267 51 455
  253.2289 41 366
  253.2312 25 223
  253.2334 20 178
  253.2357 15 134
  253.2379 10 89
  255.2086 10 89
  255.2109 10 89
  255.2132 15 134
  255.2154 15 134
  259.1548 10 89
  259.1594 10 89
  259.1662 15 134
  259.1685 31 277
  259.1753 10 89
  273.2191 15 134
  273.226 10 89
  273.2354 10 89
  299.1903 15 134
  299.1952 10 89
  299.1976 10 89
  299.2001 15 134
  299.2025 25 223
  299.2049 10 89
  299.2098 10 89
  299.2122 20 178
  316.2371 10 89
  317.1913 10 89
  317.1938 10 89
  317.1963 20 178
  317.1988 31 277
  317.2013 31 277
  317.2038 51 455
  317.2064 15 134
  317.2089 31 277
  317.2114 51 455
  317.2139 61 544
  317.2164 61 544
  317.2189 25 223
  317.2214 56 500
  317.2239 51 455
  317.2265 10 89
  317.229 20 178
  317.2315 10 89
  317.2365 15 134
  432.2553 10 89
  450.2361 10 89
  450.2511 10 89
  450.2541 15 134
  450.2571 10 89
  450.2601 10 89
  450.2661 10 89
  450.269 10 89
  450.272 15 134
  450.275 10 89
  450.278 10 89
  450.293 15 134
  450.299 10 89
  750.4245 15 134
  750.4284 15 134
  750.4323 10 89
  750.4362 20 178
  750.44 15 134
  750.4438 25 223
  750.4477 31 277
  750.4516 56 500
  750.4554 31 277
  750.4593 61 544
  750.4632 82 731
  750.467 61 544
  750.4709 71 633
  750.4748 87 776
  750.4786 112 999
  750.4825 66 589
  750.4864 102 910
  750.4902 82 731
  750.4941 51 455
  750.498 82 731
  750.5018 61 544
  750.5057 61 544
  750.5096 31 277
  750.5134 36 321
  750.5173 15 134
  750.5212 15 134
  750.525 15 134
  750.5405 10 89
  751.4879 10 89
//