MassBank Record: MSBNK-RIKEN_IMS-LQA00184
ACCESSION: MSBNK-RIKEN_IMS-LQA00184
RECORD_TITLE: PE(16:0/5,6-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$NAME: PE(16:0/5,6-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H74NO9P
CH$EXACT_MASS: 755.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H74NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-28-30-39-38(51-39)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,37-39H,3-11,13,15-17,19,21-23,25,27-36,42H2,1-2H3,(H,45,46)/b14-12-,20-18-,26-24-
CH$LINK: INCHIKEY
MHGQVWMRWXPVBE-CUCNVNPDSA-N
CH$LINK: PUBCHEM
CID:134749450
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 754.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0142100900-de6ba14026a7b38262bb
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
83.05302 20 102
140.008 20 102
140.0147 20 102
191.1697 31 159
191.1716 20 102
191.1736 31 159
191.1755 31 159
191.1775 41 210
191.1794 31 159
191.1814 82 420
191.1833 71 364
191.1872 20 102
191.1892 20 102
219.169 31 159
255.2132 31 159
255.2177 31 159
255.2199 61 313
255.2222 31 159
255.2244 71 364
255.2267 41 210
255.2289 92 471
255.2312 143 733
255.2335 92 471
255.2357 173 886
255.238 133 681
255.2402 82 420
255.2425 41 210
255.2447 51 261
255.247 20 102
255.2492 31 159
255.2515 20 102
257.221 20 102
257.2255 31 159
257.23 20 102
275.2355 20 102
301.2097 20 102
301.2219 20 102
317.2165 20 102
319.2024 20 102
319.21 31 159
319.2125 31 159
319.215 31 159
319.2175 20 102
319.22 51 261
319.2226 92 471
319.2251 71 364
319.2276 82 420
319.2301 82 420
319.2326 71 364
319.2352 71 364
319.2377 20 102
319.2402 41 210
319.2427 20 102
319.2452 20 102
319.2478 31 159
335.2969 20 102
452.2506 20 102
452.2536 20 102
452.2596 20 102
452.2656 41 210
452.2746 31 159
452.2776 31 159
452.2806 41 210
452.2836 92 471
452.2866 20 102
452.2926 31 159
452.3046 31 159
754.4467 20 102
754.4506 20 102
754.4583 20 102
754.4661 31 159
754.47 174 891
754.4739 72 369
754.4777 31 159
754.4816 164 840
754.4855 103 528
754.4894 195 999
754.4932 175 897
754.4971 175 897
754.501 124 635
754.5048 165 845
754.5087 186 953
754.5126 123 630
754.5165 123 630
754.5203 154 789
754.5242 165 845
754.5281 133 681
754.532 61 313
754.5359 123 630
754.5397 82 420
754.5436 92 471
754.5475 20 102
754.5513 31 159
754.5552 41 210
754.5591 20 102
754.5668 20 102
//