ACCESSION: MSBNK-RIKEN_IMS-LQA00184
RECORD_TITLE: PE(16:0/5,6-EET); 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$NAME: PE(16:0/5,6-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₄NO₉P
CH$EXACT_MASS: 755.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H74NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-28-30-39-38(51-39)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,37-39H,3-11,13,15-17,19,21-23,25,27-36,42H2,1-2H3,(H,45,46)/b14-12-,20-18-,26-24-
CH$LINK: INCHIKEY MHGQVWMRWXPVBE-CUCNVNPDSA-N
CH$LINK: PUBCHEM CID:134749450

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$FOCUSED_ION: PRECURSOR_M/Z 754.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0142100900-de6ba14026a7b38262bb
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  83.05302 20 102
  140.008 20 102
  140.0147 20 102
  191.1697 31 159
  191.1716 20 102
  191.1736 31 159
  191.1755 31 159
  191.1775 41 210
  191.1794 31 159
  191.1814 82 420
  191.1833 71 364
  191.1872 20 102
  191.1892 20 102
  219.169 31 159
  255.2132 31 159
  255.2177 31 159
  255.2199 61 313
  255.2222 31 159
  255.2244 71 364
  255.2267 41 210
  255.2289 92 471
  255.2312 143 733
  255.2335 92 471
  255.2357 173 886
  255.238 133 681
  255.2402 82 420
  255.2425 41 210
  255.2447 51 261
  255.247 20 102
  255.2492 31 159
  255.2515 20 102
  257.221 20 102
  257.2255 31 159
  257.23 20 102
  275.2355 20 102
  301.2097 20 102
  301.2219 20 102
  317.2165 20 102
  319.2024 20 102
  319.21 31 159
  319.2125 31 159
  319.215 31 159
  319.2175 20 102
  319.22 51 261
  319.2226 92 471
  319.2251 71 364
  319.2276 82 420
  319.2301 82 420
  319.2326 71 364
  319.2352 71 364
  319.2377 20 102
  319.2402 41 210
  319.2427 20 102
  319.2452 20 102
  319.2478 31 159
  335.2969 20 102
  452.2506 20 102
  452.2536 20 102
  452.2596 20 102
  452.2656 41 210
  452.2746 31 159
  452.2776 31 159
  452.2806 41 210
  452.2836 92 471
  452.2866 20 102
  452.2926 31 159
  452.3046 31 159
  754.4467 20 102
  754.4506 20 102
  754.4583 20 102
  754.4661 31 159
  754.47 174 891
  754.4739 72 369
  754.4777 31 159
  754.4816 164 840
  754.4855 103 528
  754.4894 195 999
  754.4932 175 897
  754.4971 175 897
  754.501 124 635
  754.5048 165 845
  754.5087 186 953
  754.5126 123 630
  754.5165 123 630
  754.5203 154 789
  754.5242 165 845
  754.5281 133 681
  754.532 61 313
  754.5359 123 630
  754.5397 82 420
  754.5436 92 471
  754.5475 20 102
  754.5513 31 159
  754.5552 41 210
  754.5591 20 102
  754.5668 20 102
//