MassBank Record: MSBNK-RIKEN_IMS-LQA00202
ACCESSION: MSBNK-RIKEN_IMS-LQA00202
RECORD_TITLE: PE(16:1/18-HETE); 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$NAME: PE(16:1/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H72NO9P
CH$EXACT_MASS: 753.494467
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C41H72NO9P/c1-3-5-6-7-8-9-10-13-17-20-23-26-29-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-30-27-24-21-18-15-12-11-14-16-19-22-25-28-31-38(43)4-2/h9-10,12,14-16,21-22,24-25,38-39,43H,3-8,11,13,17-20,23,26-37,42H2,1-2H3,(H,46,47)/b10-9-,15-12-,16-14-,24-21-,25-22-
CH$LINK: INCHIKEY
ZDCQEGRZBIKTCV-BPTHFSRZSA-N
CH$LINK: PUBCHEM
CID:134783653
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 752.4871934
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0gb9-0058000900-96b41851bf68028124a5
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
196.0367 7 108
196.0387 7 108
196.0406 7 108
253.2022 10 154
253.2044 7 108
253.2067 27 415
253.2089 14 215
253.2111 17 261
253.2134 24 369
253.2156 24 369
253.2179 44 676
253.2201 44 676
253.2224 14 215
253.2246 24 369
253.2269 10 154
253.2291 14 215
253.2314 14 215
253.2336 10 154
253.2403 7 108
261.1714 7 108
261.1783 10 154
261.1828 10 154
261.1851 14 215
261.1874 27 415
261.1897 17 261
301.2049 7 108
301.2073 10 154
301.2122 10 154
301.2147 7 108
301.2171 10 154
301.2196 7 108
301.222 10 154
301.2245 10 154
301.2269 7 108
319.21 20 307
319.2126 31 476
319.2151 20 307
319.2176 17 261
319.2201 27 415
319.2226 24 369
319.2251 44 676
319.2277 48 738
319.2302 44 676
319.2327 65 999
319.2352 41 630
319.2378 14 215
319.2403 17 261
319.2428 14 215
319.2453 7 108
319.2503 24 369
450.2632 7 108
450.2722 10 154
450.2752 7 108
450.3051 7 108
588.8477 7 108
612.8072 7 108
712.7638 7 108
752.4243 10 154
752.4281 7 108
752.4398 10 154
752.4436 10 154
752.4475 10 154
752.4514 17 261
752.4552 14 215
752.4591 10 154
752.463 41 630
752.4669 37 569
752.4707 34 523
752.4745 24 369
752.4785 24 369
752.4823 24 369
752.4862 24 369
752.4901 37 569
752.4939 37 569
752.4978 27 415
752.5016 27 415
752.5056 48 738
752.5094 41 630
752.5133 17 261
752.5172 10 154
752.521 20 307
752.5249 7 108
752.5403 10 154
753.4619 7 108
//