MassBank Record: MSBNK-RIKEN_IMS-LQA00201
ACCESSION: MSBNK-RIKEN_IMS-LQA00201
RECORD_TITLE: PE(16:1/17,18-EpETE); 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$NAME: PE(16:1/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H70NO9P
CH$EXACT_MASS: 751.478817
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C41H70NO9P/c1-3-5-6-7-8-9-10-12-16-19-22-25-28-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-29-26-23-20-17-14-11-13-15-18-21-24-27-30-39-38(4-2)51-39/h9-11,14-15,18,20,23-24,27,37-39H,3-8,12-13,16-17,19,21-22,25-26,28-36,42H2,1-2H3,(H,45,46)/b10-9-,14-11-,18-15-,23-20-,27-24-
CH$LINK: INCHIKEY
QBLAQPHAGKHVQF-GDXQJOFXSA-N
CH$LINK: PUBCHEM
CID:134760166
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 750.4715433
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0083000900-a9123d08b06c38c42d5a
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
140.0048 10 89
140.0098 10 89
196.0326 15 134
196.0345 20 178
201.1685 15 134
214.0502 10 89
215.1726 10 89
215.1768 10 89
215.1788 10 89
215.1809 25 223
215.183 10 89
215.185 10 89
253.202 31 277
253.2042 20 178
253.2065 36 321
253.2087 25 223
253.211 71 633
253.2132 71 633
253.2155 97 865
253.2177 112 999
253.2199 87 776
253.2222 87 776
253.2244 66 589
253.2267 51 455
253.2289 41 366
253.2312 25 223
253.2334 20 178
253.2357 15 134
253.2379 10 89
255.2086 10 89
255.2109 10 89
255.2132 15 134
255.2154 15 134
259.1548 10 89
259.1594 10 89
259.1662 15 134
259.1685 31 277
259.1753 10 89
273.2191 15 134
273.226 10 89
273.2354 10 89
299.1903 15 134
299.1952 10 89
299.1976 10 89
299.2001 15 134
299.2025 25 223
299.2049 10 89
299.2098 10 89
299.2122 20 178
316.2371 10 89
317.1913 10 89
317.1938 10 89
317.1963 20 178
317.1988 31 277
317.2013 31 277
317.2038 51 455
317.2064 15 134
317.2089 31 277
317.2114 51 455
317.2139 61 544
317.2164 61 544
317.2189 25 223
317.2214 56 500
317.2239 51 455
317.2265 10 89
317.229 20 178
317.2315 10 89
317.2365 15 134
432.2553 10 89
450.2361 10 89
450.2511 10 89
450.2541 15 134
450.2571 10 89
450.2601 10 89
450.2661 10 89
450.269 10 89
450.272 15 134
450.275 10 89
450.278 10 89
450.293 15 134
450.299 10 89
750.4245 15 134
750.4284 15 134
750.4323 10 89
750.4362 20 178
750.44 15 134
750.4438 25 223
750.4477 31 277
750.4516 56 500
750.4554 31 277
750.4593 61 544
750.4632 82 731
750.467 61 544
750.4709 71 633
750.4748 87 776
750.4786 112 999
750.4825 66 589
750.4864 102 910
750.4902 82 731
750.4941 51 455
750.498 82 731
750.5018 61 544
750.5057 61 544
750.5096 31 277
750.5134 36 321
750.5173 15 134
750.5212 15 134
750.525 15 134
750.5405 10 89
751.4879 10 89
//