MassBank Record: MSBNK-RIKEN_IMS-LQA00297
ACCESSION: MSBNK-RIKEN_IMS-LQA00297
RECORD_TITLE: PG(18:1/11,12-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$NAME: PG(18:1/11,12-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H77O11P
CH$EXACT_MASS: 812.520352
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H77O11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-25-29-33-43(47)51-37-40(38-53-56(49,50)52-36-39(46)35-45)54-44(48)34-30-26-22-19-20-24-28-32-42-41(55-42)31-27-23-10-8-6-4-2/h14-15,19,22-24,27-28,39-42,45-46H,3-13,16-18,20-21,25-26,29-38H2,1-2H3,(H,49,50)/b15-14-,22-19-,27-23-,28-24-
CH$LINK: INCHIKEY
KGKLUMYBLQBJIP-JRTWBABGSA-N
CH$LINK: PUBCHEM
CID:134743662
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: splash10-03e9-0061000090-126821b037e9fd00674b
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
152.9923 7 76
167.1085 14 152
179.1066 10 109
208.1091 7 76
281.2292 10 109
281.2316 27 293
281.234 20 217
281.2363 34 369
281.2387 51 554
281.2411 58 630
281.2434 54 586
281.2458 71 771
281.2482 75 814
281.2505 48 521
281.2529 82 890
281.2553 41 445
281.2576 41 445
281.26 34 369
281.2624 20 217
281.2647 10 109
281.2671 17 185
281.2695 7 76
281.2718 7 76
281.2766 7 76
284.2685 7 76
301.2016 7 76
301.2065 7 76
301.209 7 76
319.2117 10 109
319.2142 10 109
319.2167 10 109
319.2193 17 185
319.2218 17 185
319.2243 20 217
319.2268 24 261
319.2293 17 185
319.2319 17 185
319.2344 17 185
319.2369 14 152
319.2394 10 109
319.2419 10 109
319.2445 14 152
491.2816 7 76
546.2715 7 76
547.2646 7 76
724.5183 10 109
729.4792 7 76
729.4907 7 76
737.4887 7 76
811.4331 7 76
811.4532 7 76
811.4612 10 109
811.4652 10 109
811.4692 7 76
811.4733 27 293
811.4773 31 337
811.4813 44 478
811.4854 17 185
811.4894 24 261
811.4933 17 185
811.4974 48 521
811.5014 37 402
811.5054 41 445
811.5095 44 478
811.5135 58 630
811.5175 44 478
811.5215 92 999
811.5255 65 706
811.5295 54 586
811.5336 71 771
811.5376 61 662
811.5416 37 402
811.5457 27 293
811.5496 31 337
811.5536 24 261
811.5577 17 185
811.5617 24 261
811.5657 14 152
811.5698 24 261
811.5737 10 109
811.5778 7 76
811.5818 10 109
812.5226 7 76
//