ACCESSION: MSBNK-RIKEN_IMS-LQA00301
RECORD_TITLE: PG(18:1/17,18-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$NAME: PG(18:1/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₅O₁₁P
CH$EXACT_MASS: 810.504702
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C44H75O11P/c1-3-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-43(47)51-37-40(38-53-56(49,50)52-36-39(46)35-45)54-44(48)34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-42-41(4-2)55-42/h11-13,16-17,20,22,25-26,29,39-42,45-46H,3-10,14-15,18-19,21,23-24,27-28,30-38H2,1-2H3,(H,49,50)/b12-11-,16-13-,20-17-,25-22-,29-26-
CH$LINK: INCHIKEY JFXZHMNZUGQTRN-DIZGXOHQSA-N
CH$LINK: PUBCHEM CID:134740808

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$SPLASH: splash10-0a59-0071000090-8fcc503c3f813627280d
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  152.9894 7 41
  152.9947 7 41
  152.9964 7 41
  152.9982 7 41
  152.9999 10 59
  201.1625 7 41
  211.2212 7 41
  215.1746 10 59
  215.1788 10 59
  215.1808 10 59
  215.1829 7 41
  255.2016 10 59
  255.2062 7 41
  255.2084 7 41
  255.2152 10 59
  255.2197 10 59
  255.2219 7 41
  259.1682 7 41
  259.1705 10 59
  259.1728 14 82
  273.2117 10 59
  273.2211 10 59
  273.2281 10 59
  281.22 7 41
  281.2224 7 41
  281.2248 7 41
  281.2271 20 118
  281.2295 20 118
  281.2319 51 300
  281.2343 65 382
  281.2366 71 417
  281.239 102 599
  281.2413 92 541
  281.2437 170 999
  281.2461 136 799
  281.2484 150 881
  281.2508 153 899
  281.2532 105 617
  281.2555 109 641
  281.2579 75 441
  281.2603 48 282
  281.2626 44 259
  281.265 17 100
  281.2674 24 141
  281.2697 24 141
  281.2745 14 82
  299.1874 7 41
  299.1923 10 59
  299.1972 10 59
  299.1996 7 41
  299.2045 7 41
  299.2069 7 41
  316.2039 7 41
  317.1882 10 59
  317.1933 7 41
  317.1958 17 100
  317.1983 7 41
  317.2008 14 82
  317.2033 34 200
  317.2058 17 100
  317.2083 48 282
  317.2108 27 159
  317.2134 37 217
  317.2159 41 241
  317.2184 37 217
  317.2209 17 100
  317.2234 10 59
  317.226 24 141
  317.2285 7 41
  317.2335 7 41
  435.2515 7 41
  437.167 7 41
  471.2338 7 41
  491.2811 10 59
  491.2967 7 41
  527.2496 7 41
  727.4516 7 41
  809.3785 7 41
  809.4307 10 59
  809.4347 24 141
  809.4387 17 100
  809.4427 31 182
  809.4467 17 100
  809.4507 27 159
  809.4548 7 41
  809.4588 48 282
  809.4628 58 341
  809.4668 61 358
  809.4708 85 500
  809.4749 61 358
  809.4789 65 382
  809.4828 122 717
  809.4869 71 417
  809.4909 153 899
  809.4949 136 799
  809.4989 99 582
  809.5029 122 717
  809.507 122 717
  809.511 88 517
  809.515 112 658
  809.519 82 482
  809.523 109 641
  809.527 82 482
  809.5311 68 400
  809.535 68 400
  809.5391 44 259
  809.5431 37 217
  809.5471 24 141
  809.5511 14 82
  809.5551 24 141
  809.5672 14 82
  810.5029 14 82
  810.5189 7 41
//