ACCESSION: MSBNK-RIKEN_IMS-LQA00297
RECORD_TITLE: PG(18:1/11,12-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$NAME: PG(18:1/11,12-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₇O₁₁P
CH$EXACT_MASS: 812.520352
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H77O11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-25-29-33-43(47)51-37-40(38-53-56(49,50)52-36-39(46)35-45)54-44(48)34-30-26-22-19-20-24-28-32-42-41(55-42)31-27-23-10-8-6-4-2/h14-15,19,22-24,27-28,39-42,45-46H,3-13,16-18,20-21,25-26,29-38H2,1-2H3,(H,49,50)/b15-14-,22-19-,27-23-,28-24-
CH$LINK: INCHIKEY KGKLUMYBLQBJIP-JRTWBABGSA-N
CH$LINK: PUBCHEM CID:134743662

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$FOCUSED_ION: PRECURSOR_M/Z 811.5130738
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03e9-0061000090-126821b037e9fd00674b
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  152.9923 7 76
  167.1085 14 152
  179.1066 10 109
  208.1091 7 76
  281.2292 10 109
  281.2316 27 293
  281.234 20 217
  281.2363 34 369
  281.2387 51 554
  281.2411 58 630
  281.2434 54 586
  281.2458 71 771
  281.2482 75 814
  281.2505 48 521
  281.2529 82 890
  281.2553 41 445
  281.2576 41 445
  281.26 34 369
  281.2624 20 217
  281.2647 10 109
  281.2671 17 185
  281.2695 7 76
  281.2718 7 76
  281.2766 7 76
  284.2685 7 76
  301.2016 7 76
  301.2065 7 76
  301.209 7 76
  319.2117 10 109
  319.2142 10 109
  319.2167 10 109
  319.2193 17 185
  319.2218 17 185
  319.2243 20 217
  319.2268 24 261
  319.2293 17 185
  319.2319 17 185
  319.2344 17 185
  319.2369 14 152
  319.2394 10 109
  319.2419 10 109
  319.2445 14 152
  491.2816 7 76
  546.2715 7 76
  547.2646 7 76
  724.5183 10 109
  729.4792 7 76
  729.4907 7 76
  737.4887 7 76
  811.4331 7 76
  811.4532 7 76
  811.4612 10 109
  811.4652 10 109
  811.4692 7 76
  811.4733 27 293
  811.4773 31 337
  811.4813 44 478
  811.4854 17 185
  811.4894 24 261
  811.4933 17 185
  811.4974 48 521
  811.5014 37 402
  811.5054 41 445
  811.5095 44 478
  811.5135 58 630
  811.5175 44 478
  811.5215 92 999
  811.5255 65 706
  811.5295 54 586
  811.5336 71 771
  811.5376 61 662
  811.5416 37 402
  811.5457 27 293
  811.5496 31 337
  811.5536 24 261
  811.5577 17 185
  811.5617 24 261
  811.5657 14 152
  811.5698 24 261
  811.5737 10 109
  811.5778 7 76
  811.5818 10 109
  812.5226 7 76
//