ACCESSION: MSBNK-RIKEN_IMS-LQA00300
RECORD_TITLE: PG(18:1/15-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$NAME: PG(18:1/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₇O₁₁P
CH$EXACT_MASS: 812.520352
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C44H77O11P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-43(48)52-38-42(39-54-56(50,51)53-37-41(47)36-45)55-44(49)35-31-27-24-21-18-15-16-19-22-25-29-33-40(46)32-28-6-4-2/h12-13,15-16,21-22,24-25,29,33,40-42,45-47H,3-11,14,17-20,23,26-28,30-32,34-39H2,1-2H3,(H,50,51)/b13-12-,16-15-,24-21-,25-22-,33-29+
CH$LINK: INCHIKEY RFXSAQGKFUJDQR-IKMMEEQVSA-N
CH$LINK: PUBCHEM CID:134763593

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$SPLASH: splash10-03e9-0052000090-abed55ae41b4b7017c49
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  152.9869 4 36
  152.9904 4 36
  153.0009 6 54
  175.1423 4 36
  175.1442 4 36
  175.1479 4 36
  175.1498 4 36
  175.1517 4 36
  175.1535 8 71
  219.118 4 36
  219.1264 4 36
  219.1285 6 54
  219.1306 12 107
  219.1327 10 89
  219.1368 6 54
  219.1389 8 71
  219.141 18 161
  219.1431 6 54
  219.1452 8 71
  219.1494 4 36
  219.1515 6 54
  255.228 4 36
  257.2155 8 71
  257.22 4 36
  257.2222 10 89
  257.2245 4 36
  257.2267 12 107
  257.2313 4 36
  257.2336 8 71
  257.2358 4 36
  275.2485 4 36
  281.224 4 36
  281.2288 8 71
  281.2311 14 125
  281.2335 18 161
  281.2359 33 294
  281.2382 63 562
  281.2406 67 598
  281.243 90 803
  281.2453 110 981
  281.2477 100 892
  281.2501 100 892
  281.2524 94 838
  281.2548 75 669
  281.2572 61 544
  281.2595 57 508
  281.2619 35 312
  281.2643 16 143
  281.2666 20 178
  281.269 4 36
  281.2714 8 71
  281.2737 8 71
  281.2832 4 36
  283.2626 4 36
  301.2011 6 54
  301.2036 4 36
  301.206 10 89
  301.2109 20 178
  301.2133 8 71
  301.2158 6 54
  301.2182 10 89
  301.2207 31 277
  301.2231 14 125
  301.2256 12 107
  301.228 14 125
  301.2305 14 125
  301.2329 4 36
  301.2354 4 36
  319.2036 4 36
  319.2061 6 54
  319.2086 10 89
  319.2137 10 89
  319.2162 20 178
  319.2187 18 161
  319.2212 14 125
  319.2237 41 366
  319.2262 31 277
  319.2288 31 277
  319.2313 39 348
  319.2338 35 312
  319.2363 16 143
  319.2389 22 196
  319.2414 20 178
  319.2439 12 107
  319.2464 6 54
  319.2489 14 125
  320.2379 4 36
  455.2029 4 36
  455.2179 4 36
  529.2305 4 36
  529.2467 4 36
  529.2597 6 54
  547.2667 4 36
  809.0132 4 36
  811.4149 4 36
  811.431 4 36
  811.4351 8 71
  811.439 4 36
  811.4431 8 71
  811.4471 6 54
  811.4511 6 54
  811.4551 10 89
  811.4592 12 107
  811.4632 16 143
  811.4672 18 161
  811.4712 12 107
  811.4752 35 312
  811.4792 33 294
  811.4833 24 214
  811.4873 45 401
  811.4913 49 437
  811.4953 63 562
  811.4993 88 785
  811.5034 100 892
  811.5074 96 856
  811.5114 84 749
  811.5154 96 856
  811.5195 112 999
  811.5234 90 803
  811.5275 84 749
  811.5315 112 999
  811.5355 104 928
  811.5396 55 491
  811.5436 86 767
  811.5476 57 508
  811.5516 57 508
  811.5556 41 366
  811.5596 43 384
  811.5637 16 143
  811.5677 22 196
  811.5717 10 89
  811.5757 12 107
  811.5797 6 54
  811.5837 4 36
  811.5878 4 36
  811.5918 6 54
  811.5958 4 36
  812.5045 4 36
  812.5126 4 36
  812.5246 6 54
  812.5407 4 36
//