ACCESSION: MSBNK-RIKEN_IMS-LQA00305
RECORD_TITLE: PG(18:1/8,9-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$NAME: PG(18:1/8,9-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₇O₁₁P
CH$EXACT_MASS: 812.520352
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H77O11P/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/h12,15-16,19,23,25,27-28,39-42,45-46H,3-11,13-14,17-18,20-22,24,26,29-38H2,1-2H3,(H,49,50)/b16-15-,19-12-,27-23-,28-25-
CH$LINK: INCHIKEY DSSRCRKKQFIMFL-PEWLDHNQSA-N
CH$LINK: PUBCHEM CID:134727902

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$SPLASH: splash10-03di-0142000090-5b8fab8fe1eb72730351
PK$NUM_PEAK: 231
PK$PEAK: m/z int. rel.int.
  123.0769 12 28
  123.0785 6 14
  123.0801 6 14
  123.0863 6 14
  125.0766 6 14
  125.0782 6 14
  127.0687 6 14
  127.0719 6 14
  127.0735 6 14
  127.0798 6 14
  139.0755 12 28
  139.0771 6 14
  151.1099 6 14
  151.1427 6 14
  151.1444 6 14
  151.1461 6 14
  151.1496 6 14
  151.1565 6 14
  152.9846 12 28
  152.9863 6 14
  152.9915 6 14
  152.9933 6 14
  152.995 6 14
  152.9967 12 28
  152.9985 6 14
  153.0037 6 14
  155.0559 6 14
  155.0577 6 14
  155.0629 6 14
  155.0647 6 14
  155.0664 12 28
  155.0681 18 42
  155.0699 18 42
  155.0716 12 28
  155.0734 6 14
  163.1399 12 28
  163.1417 6 14
  163.156 6 14
  167.0613 12 28
  167.0631 6 14
  167.0667 6 14
  167.0685 18 42
  167.0722 6 14
  167.0758 6 14
  167.0776 6 14
  171.0971 6 14
  171.1063 6 14
  179.133 6 14
  179.1386 12 28
  179.1405 12 28
  179.1423 18 42
  179.1442 6 14
  179.1461 12 28
  179.148 6 14
  191.1407 6 14
  191.1484 6 14
  191.1503 6 14
  191.7286 6 14
  191.7325 6 14
  203.1738 6 14
  203.1758 12 28
  244.7267 12 28
  257.2105 6 14
  257.2173 6 14
  257.2218 18 42
  257.224 18 42
  257.2263 30 69
  257.2285 24 56
  257.2308 30 69
  257.233 12 28
  257.2353 12 28
  257.2443 6 14
  275.2291 12 28
  275.2314 6 14
  275.2361 18 42
  275.2384 6 14
  275.2477 6 14
  275.2547 6 14
  281.225 6 14
  281.2274 12 28
  281.2297 6 14
  281.2321 46 106
  281.2344 37 86
  281.2368 70 162
  281.2391 134 310
  281.2415 175 405
  281.2438 185 428
  281.2462 154 356
  281.2485 279 645
  281.2509 169 391
  281.2532 117 271
  281.2556 112 259
  281.2579 90 208
  281.2603 53 123
  281.2626 30 69
  281.265 6 14
  281.2674 6 14
  281.2697 12 28
  293.2137 6 14
  293.2185 6 14
  293.2545 6 14
  301.2023 6 14
  301.2072 24 56
  301.2096 18 42
  301.212 30 69
  301.2169 18 42
  301.2193 6 14
  301.2218 12 28
  301.2242 6 14
  301.2291 6 14
  301.2315 6 14
  301.2364 6 14
  319.2059 12 28
  319.2084 24 56
  319.2109 35 81
  319.2134 24 56
  319.2159 65 150
  319.2184 84 194
  319.2209 140 324
  319.2234 121 280
  319.2259 187 432
  319.2284 123 284
  319.2309 70 162
  319.2334 69 160
  319.2359 36 83
  319.2384 38 88
  319.2409 30 69
  319.2434 18 42
  319.2459 12 28
  319.2485 12 28
  319.251 6 14
  319.2535 6 14
  319.2936 6 14
  366.8353 6 14
  366.8434 6 14
  417.2367 6 14
  417.2453 6 14
  455.2032 6 14
  455.2212 6 14
  455.2242 12 28
  455.2272 6 14
  455.2332 6 14
  469.9626 6 14
  469.9748 6 14
  473.2185 6 14
  473.2246 6 14
  473.2277 6 14
  491.257 12 28
  491.2601 6 14
  491.2725 6 14
  509.2751 6 14
  509.2783 30 69
  509.2814 6 14
  509.2846 6 14
  509.2941 12 28
  512.8611 6 14
  512.8643 6 14
  529.233 6 14
  529.2427 6 14
  529.2458 6 14
  529.2491 12 28
  529.2523 18 42
  529.2556 6 14
  529.2588 6 14
  529.2653 6 14
  529.2685 12 28
  529.2846 6 14
  547.2556 6 14
  547.2687 6 14
  547.272 6 14
  547.2753 18 42
  590.9853 6 14
  591.0126 6 14
  610.9713 6 14
  610.9852 6 14
  611.0372 6 14
  630.9902 6 14
  630.9973 6 14
  631.0184 6 14
  650.9703 6 14
  651.0062 6 14
  651.0097 6 14
  670.9785 6 14
  671.004 12 28
  671.0148 6 14
  724.4495 6 14
  724.4608 6 14
  724.4721 6 14
  808.9338 6 14
  808.9578 6 14
  808.9977 6 14
  811.4529 6 14
  811.4569 12 28
  811.4609 6 14
  811.4649 6 14
  811.4689 37 86
  811.4729 41 95
  811.4769 69 160
  811.4809 78 180
  811.4849 75 173
  811.4889 114 264
  811.4929 153 354
  811.4969 240 555
  811.5009 240 555
  811.5048 322 745
  811.5089 387 895
  811.5128 432 999
  811.5168 392 906
  811.5208 238 550
  811.5248 321 742
  811.5288 238 550
  811.5328 192 444
  811.5368 136 314
  811.5408 126 291
  811.5448 79 183
  811.5488 40 92
  811.5528 38 88
  811.5568 30 69
  811.5608 18 42
  811.5648 24 56
  811.5688 18 42
  811.5728 6 14
  811.5928 6 14
  811.6047 12 28
  811.6127 6 14
  811.6607 6 14
  811.7246 6 14
  815.2088 6 14
  815.2609 6 14
  816.9356 6 14
  817.0078 6 14
//