ACCESSION: MSBNK-RIKEN_IMS-LQA00299
RECORD_TITLE: PG(18:1/14,15-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$NAME: PG(18:1/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₅O₁₁P
CH$EXACT_MASS: 810.504702
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C44H75O11P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-43(47)51-37-40(38-53-56(49,50)52-36-39(46)35-45)54-44(48)34-30-26-23-20-17-16-18-21-24-28-32-42-41(55-42)31-27-6-4-2/h6,12-13,16,18,20,23-24,27-28,39-42,45-46H,3-5,7-11,14-15,17,19,21-22,25-26,29-38H2,1-2H3,(H,49,50)/b13-12-,18-16-,23-20-,27-6-,28-24-
CH$LINK: INCHIKEY NFCXJLCSYCAURE-OGWROKBFSA-N
CH$LINK: PUBCHEM CID:134752062

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$FOCUSED_ION: PRECURSOR_M/Z 809.4974237
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a59-0060000090-0e4f5de7d9f5f5d531e0
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  152.9997 7 56
  207.1316 14 111
  207.1377 20 159
  207.1397 7 56
  207.1417 14 111
  207.1438 10 79
  207.1458 10 79
  207.16 7 56
  219.1354 10 79
  219.1375 7 56
  220.1454 7 56
  235.1454 7 56
  247.136 7 56
  248.1419 7 56
  255.2061 7 56
  255.2106 7 56
  273.2093 7 56
  281.2247 7 56
  281.2271 7 56
  281.2294 7 56
  281.2318 31 246
  281.2342 31 246
  281.2365 41 325
  281.2389 48 381
  281.2413 68 539
  281.2437 92 729
  281.246 71 563
  281.2484 105 832
  281.2507 88 698
  281.2531 109 864
  281.2555 68 539
  281.2578 78 618
  281.2602 37 293
  281.2626 41 325
  281.2649 20 159
  281.2673 24 190
  281.2697 14 111
  281.2744 7 56
  317.1983 10 79
  317.2008 10 79
  317.2033 20 159
  317.2058 17 135
  317.2083 17 135
  317.2108 14 111
  317.2133 10 79
  317.2159 24 190
  317.2184 10 79
  317.2234 10 79
  317.2259 20 159
  317.2284 7 56
  431.2224 7 56
  453.1919 7 56
  453.2159 7 56
  727.4409 7 56
  727.4447 10 79
  727.4599 7 56
  727.4904 7 56
  809.4275 7 56
  809.4395 7 56
  809.4476 20 159
  809.4516 20 159
  809.4556 20 159
  809.4596 14 111
  809.4636 37 293
  809.4677 41 325
  809.4717 41 325
  809.4756 61 484
  809.4797 92 729
  809.4837 51 404
  809.4877 75 595
  809.4918 48 381
  809.4957 88 698
  809.4998 95 753
  809.5038 85 674
  809.5078 92 729
  809.5118 126 999
  809.5158 105 832
  809.5198 82 650
  809.5239 61 484
  809.5278 58 460
  809.5319 58 460
  809.5359 20 159
  809.5399 20 159
  809.5439 37 293
  809.5479 27 214
  809.5519 31 246
  809.56 14 111
  809.564 7 56
  809.568 14 111
  810.5399 7 56
//