ACCESSION: MSBNK-RIKEN_IMS-LQA00306
RECORD_TITLE: PG(18:1/8,9-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$NAME: PG(18:1/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₅O₁₁P
CH$EXACT_MASS: 810.504702
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H75O11P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-43(47)51-37-40(38-53-56(49,50)52-36-39(46)35-45)54-44(48)34-30-26-25-28-32-42-41(55-42)31-27-23-21-19-12-10-8-6-4-2/h6,8,12,15-16,19,23,25,27-28,39-42,45-46H,3-5,7,9-11,13-14,17-18,20-22,24,26,29-38H2,1-2H3,(H,49,50)/b8-6-,16-15-,19-12-,27-23-,28-25-
CH$LINK: INCHIKEY YYVYFKVPRAXRAP-IDDXEADPSA-N
CH$LINK: PUBCHEM CID:134783170

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$SPLASH: splash10-053r-0061000090-4c515540725e47bb8f4f
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  78.96124 4 44
  155.0742 6 67
  177.1291 4 44
  190.1345 4 44
  255.2056 4 44
  255.2078 8 89
  255.2101 4 44
  255.2123 4 44
  255.2213 4 44
  255.2281 4 44
  273.2322 4 44
  281.2243 6 67
  281.2266 4 44
  281.229 4 44
  281.2314 10 111
  281.2337 39 433
  281.2361 31 344
  281.2385 47 522
  281.2408 63 699
  281.2432 59 655
  281.2456 75 832
  281.2479 90 999
  281.2503 69 766
  281.2527 67 744
  281.255 43 477
  281.2574 33 366
  281.2598 43 477
  281.2621 18 200
  281.2645 20 222
  281.2668 8 89
  281.2692 12 133
  281.2716 6 67
  281.2787 4 44
  299.1943 4 44
  299.1967 4 44
  299.2016 4 44
  317.1879 6 67
  317.1904 6 67
  317.1954 6 67
  317.1979 4 44
  317.2004 4 44
  317.2029 14 155
  317.2055 18 200
  317.208 16 178
  317.2105 22 244
  317.213 27 300
  317.2155 22 244
  317.218 8 89
  317.2206 18 200
  317.2231 14 155
  317.2256 4 44
  317.2331 4 44
  317.2381 6 67
  527.2307 4 44
  527.2502 4 44
  735.5091 4 44
  809.4249 4 44
  809.437 8 89
  809.441 4 44
  809.4449 4 44
  809.449 8 89
  809.453 12 133
  809.457 16 178
  809.4611 20 222
  809.465 22 244
  809.4691 29 322
  809.4731 33 366
  809.4771 33 366
  809.4811 37 411
  809.4851 55 610
  809.4891 55 610
  809.4932 78 866
  809.4971 49 544
  809.5012 55 610
  809.5052 63 699
  809.5092 82 910
  809.5132 71 788
  809.5172 59 655
  809.5212 51 566
  809.5253 47 522
  809.5293 24 266
  809.5333 33 366
  809.5373 35 388
  809.5413 24 266
  809.5453 27 300
  809.5493 6 67
  809.5533 10 111
  809.5574 10 111
  809.5614 6 67
  809.5654 10 111
  809.5694 6 67
  810.493 4 44
  810.4971 6 67
//