MassBank Record: MSBNK-RIKEN_IMS-LQA00305
ACCESSION: MSBNK-RIKEN_IMS-LQA00305
RECORD_TITLE: PG(18:1/8,9-EET); LC-ESI-QTOF; MS2
DATE: 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: 813.065
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
//