MassBank Record: MSBNK-RIKEN_IMS-LQA00301
ACCESSION: MSBNK-RIKEN_IMS-LQA00301
RECORD_TITLE: PG(18:1/17,18-EpETE); 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$NAME: PG(18:1/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H75O11P
CH$EXACT_MASS: 811.049
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C44H75O11P/c1-3-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-43(47)51-37-40(38-53-56(49,50)52-36-39(46)35-45)54-44(48)34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-42-41(4-2)55-42/h11-13,16-17,20,22,25-26,29,39-42,45-46H,3-10,14-15,18-19,21,23-24,27-28,30-38H2,1-2H3,(H,49,50)/b12-11-,16-13-,20-17-,25-22-,29-26-
CH$LINK: INCHIKEY
JFXZHMNZUGQTRN-DIZGXOHQSA-N
CH$LINK: PUBCHEM
CID:134740808
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 809.4974237
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a59-0071000090-8fcc503c3f813627280d
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
152.9894 7 41
152.9947 7 41
152.9964 7 41
152.9982 7 41
152.9999 10 59
201.1625 7 41
211.2212 7 41
215.1746 10 59
215.1788 10 59
215.1808 10 59
215.1829 7 41
255.2016 10 59
255.2062 7 41
255.2084 7 41
255.2152 10 59
255.2197 10 59
255.2219 7 41
259.1682 7 41
259.1705 10 59
259.1728 14 82
273.2117 10 59
273.2211 10 59
273.2281 10 59
281.22 7 41
281.2224 7 41
281.2248 7 41
281.2271 20 118
281.2295 20 118
281.2319 51 300
281.2343 65 382
281.2366 71 417
281.239 102 599
281.2413 92 541
281.2437 170 999
281.2461 136 799
281.2484 150 881
281.2508 153 899
281.2532 105 617
281.2555 109 641
281.2579 75 441
281.2603 48 282
281.2626 44 259
281.265 17 100
281.2674 24 141
281.2697 24 141
281.2745 14 82
299.1874 7 41
299.1923 10 59
299.1972 10 59
299.1996 7 41
299.2045 7 41
299.2069 7 41
316.2039 7 41
317.1882 10 59
317.1933 7 41
317.1958 17 100
317.1983 7 41
317.2008 14 82
317.2033 34 200
317.2058 17 100
317.2083 48 282
317.2108 27 159
317.2134 37 217
317.2159 41 241
317.2184 37 217
317.2209 17 100
317.2234 10 59
317.226 24 141
317.2285 7 41
317.2335 7 41
435.2515 7 41
437.167 7 41
471.2338 7 41
491.2811 10 59
491.2967 7 41
527.2496 7 41
727.4516 7 41
809.3785 7 41
809.4307 10 59
809.4347 24 141
809.4387 17 100
809.4427 31 182
809.4467 17 100
809.4507 27 159
809.4548 7 41
809.4588 48 282
809.4628 58 341
809.4668 61 358
809.4708 85 500
809.4749 61 358
809.4789 65 382
809.4828 122 717
809.4869 71 417
809.4909 153 899
809.4949 136 799
809.4989 99 582
809.5029 122 717
809.507 122 717
809.511 88 517
809.515 112 658
809.519 82 482
809.523 109 641
809.527 82 482
809.5311 68 400
809.535 68 400
809.5391 44 259
809.5431 37 217
809.5471 24 141
809.5511 14 82
809.5551 24 141
809.5672 14 82
810.5029 14 82
810.5189 7 41
//