ACCESSION: MSBNK-RIKEN_IMS-LQA00386
RECORD_TITLE: PS(18:1/9-HODE); 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$NAME: PS(18:1/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₆NO₁₁P
CH$EXACT_MASS: 801.515597
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H76NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-32-40(45)51-34-38(35-52-55(49,50)53-36-39(43)42(47)48)54-41(46)33-29-25-21-23-27-31-37(44)30-26-22-19-10-8-6-4-2/h14-15,19,22,26,30,37-39,44H,3-13,16-18,20-21,23-25,27-29,31-36,43H2,1-2H3,(H,47,48)(H,49,50)/b15-14-,22-19-,30-26+
CH$LINK: INCHIKEY PQYGYHLZQFYDNW-LMWOETAFSA-N
CH$LINK: PUBCHEM CID:134759032

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$FOCUSED_ION: PRECURSOR_M/Z 800.5083228
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0050400960-bad5596f3cb2e27ce488
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  78.95513 20 53
  78.95638 20 53
  78.95889 31 82
  78.96014 20 53
  78.9614 31 82
  152.9901 31 82
  152.9918 61 162
  152.9935 92 244
  152.9953 61 162
  152.997 31 82
  152.9988 20 53
  153.0005 20 53
  153.0075 20 53
  171.1007 31 82
  277.2062 20 53
  277.2086 41 109
  277.2109 31 82
  277.2133 20 53
  277.2156 20 53
  277.2203 31 82
  277.225 20 53
  281.2238 20 53
  281.2308 31 82
  281.2356 41 109
  281.2379 31 82
  281.2403 61 162
  281.2427 92 244
  281.245 92 244
  281.2474 82 218
  281.2498 153 407
  281.2521 133 353
  281.2545 82 218
  281.2569 61 162
  281.2592 31 82
  281.2616 41 109
  281.264 20 53
  281.2663 20 53
  281.2711 20 53
  281.2758 20 53
  295.2097 31 82
  295.2121 41 109
  295.2145 71 189
  295.2169 51 136
  295.2194 41 109
  295.2218 133 353
  295.2242 153 407
  295.2266 153 407
  295.2291 122 324
  295.2315 143 380
  295.2339 82 218
  295.2363 112 298
  295.2387 102 271
  295.2412 51 136
  295.246 41 109
  295.2484 20 53
  346.9867 20 53
  417.2083 20 53
  417.2285 51 136
  417.2314 31 82
  417.2342 20 53
  417.2371 61 162
  417.24 51 136
  417.2429 31 82
  417.2458 20 53
  417.2486 20 53
  417.2515 31 82
  417.2573 41 109
  431.192 51 136
  431.1949 20 53
  431.2007 51 136
  431.2037 61 162
  431.2066 51 136
  431.2095 61 162
  431.2125 82 218
  431.2154 133 353
  431.2183 122 324
  431.2213 102 271
  431.2242 112 298
  431.2271 112 298
  431.23 122 324
  431.233 71 189
  431.2359 61 162
  431.2388 51 136
  431.2418 41 109
  431.2447 20 53
  431.2476 31 82
  431.2564 20 53
  435.2506 20 53
  435.2536 20 53
  435.2565 41 109
  435.2712 20 53
  435.2742 20 53
  449.2079 20 53
  449.2139 31 82
  449.2229 20 53
  449.2289 31 82
  449.2349 20 53
  449.2379 51 136
  449.2409 31 82
  449.2438 31 82
  449.2468 31 82
  449.2528 20 53
  674.9775 21 56
  713.365 21 56
  713.414 20 53
  713.4291 82 218
  713.4329 20 53
  713.4366 20 53
  713.4404 52 138
  713.4442 114 303
  713.4479 103 274
  713.4517 105 279
  713.4554 178 473
  713.4592 115 306
  713.463 125 332
  713.4668 115 306
  713.4705 294 781
  713.4743 334 887
  713.4781 199 529
  713.4819 356 946
  713.4856 376 999
  713.4894 240 638
  713.4932 147 391
  713.4969 220 585
  713.5007 167 444
  713.5045 167 444
  713.5082 105 279
  713.512 62 165
  713.5157 21 56
  713.5195 84 223
  713.5233 20 53
  713.5271 31 82
  713.5308 20 53
  713.5346 21 56
  713.5384 31 82
  800.4507 20 53
  800.4547 31 82
  800.4627 20 53
  800.4667 41 109
  800.4747 51 136
  800.4787 92 244
  800.4827 82 218
  800.4867 82 218
  800.4907 144 383
  800.4947 82 218
  800.4987 144 383
  800.5026 144 383
  800.5067 174 462
  800.5106 133 353
  800.5146 246 654
  800.5186 184 489
  800.5226 175 465
  800.5266 173 460
  800.5306 143 380
  800.5346 92 244
  800.5386 112 298
  800.5425 112 298
  800.5466 31 82
  800.5505 51 136
  800.5546 71 189
  800.5625 41 109
  800.5785 31 82
  801.1335 20 53
//