ACCESSION: MSBNK-RIKEN_IMS-LQA00202
RECORD_TITLE: PE(16:1/18-HETE); 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$NAME: PE(16:1/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₉P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-6-7-8-9-10-13-17-20-23-26-29-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-30-27-24-21-18-15-12-11-14-16-19-22-25-28-31-38(43)4-2/h9-10,12,14-16,21-22,24-25,38-39,43H,3-8,11,13,17-20,23,26-37,42H2,1-2H3,(H,46,47)/b10-9-,15-12-,16-14-,24-21-,25-22-
CH$LINK: INCHIKEY ZDCQEGRZBIKTCV-BPTHFSRZSA-N
CH$LINK: PUBCHEM CID:134783653

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$FOCUSED_ION: PRECURSOR_M/Z 752.4871934
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gb9-0058000900-96b41851bf68028124a5
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  196.0367 7 108
  196.0387 7 108
  196.0406 7 108
  253.2022 10 154
  253.2044 7 108
  253.2067 27 415
  253.2089 14 215
  253.2111 17 261
  253.2134 24 369
  253.2156 24 369
  253.2179 44 676
  253.2201 44 676
  253.2224 14 215
  253.2246 24 369
  253.2269 10 154
  253.2291 14 215
  253.2314 14 215
  253.2336 10 154
  253.2403 7 108
  261.1714 7 108
  261.1783 10 154
  261.1828 10 154
  261.1851 14 215
  261.1874 27 415
  261.1897 17 261
  301.2049 7 108
  301.2073 10 154
  301.2122 10 154
  301.2147 7 108
  301.2171 10 154
  301.2196 7 108
  301.222 10 154
  301.2245 10 154
  301.2269 7 108
  319.21 20 307
  319.2126 31 476
  319.2151 20 307
  319.2176 17 261
  319.2201 27 415
  319.2226 24 369
  319.2251 44 676
  319.2277 48 738
  319.2302 44 676
  319.2327 65 999
  319.2352 41 630
  319.2378 14 215
  319.2403 17 261
  319.2428 14 215
  319.2453 7 108
  319.2503 24 369
  450.2632 7 108
  450.2722 10 154
  450.2752 7 108
  450.3051 7 108
  588.8477 7 108
  612.8072 7 108
  712.7638 7 108
  752.4243 10 154
  752.4281 7 108
  752.4398 10 154
  752.4436 10 154
  752.4475 10 154
  752.4514 17 261
  752.4552 14 215
  752.4591 10 154
  752.463 41 630
  752.4669 37 569
  752.4707 34 523
  752.4745 24 369
  752.4785 24 369
  752.4823 24 369
  752.4862 24 369
  752.4901 37 569
  752.4939 37 569
  752.4978 27 415
  752.5016 27 415
  752.5056 48 738
  752.5094 41 630
  752.5133 17 261
  752.5172 10 154
  752.521 20 307
  752.5249 7 108
  752.5403 10 154
  753.4619 7 108
//