MassBank Record: MSBNK-RIKEN_IMS-LQA00300
ACCESSION: MSBNK-RIKEN_IMS-LQA00300
RECORD_TITLE: PG(18:1/15-HETE); 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$NAME: PG(18:1/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H77O11P
CH$EXACT_MASS: 813.065
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$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
//