MassBank Record: MSBNK-RIKEN_IMS-LQA00199
ACCESSION: MSBNK-RIKEN_IMS-LQA00199
RECORD_TITLE: PE(16:1/14,15-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$NAME: PE(16:1/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H70NO9P
CH$EXACT_MASS: 751.478817
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C41H70NO9P/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-28-24-21-18-15-14-16-19-22-26-30-39-38(51-39)29-25-6-4-2/h6,10-11,14,16,18,21-22,25-26,37-39H,3-5,7-9,12-13,15,17,19-20,23-24,27-36,42H2,1-2H3,(H,45,46)/b11-10-,16-14-,21-18-,25-6-,26-22-
CH$LINK: INCHIKEY
WZWNPGBLELJTRC-LIHWUGRXSA-N
CH$LINK: PUBCHEM
CID:134777721
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-0092000700-af647e2e66aa9bb0a313
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
78.96077 10 43
140.0116 10 43
140.015 10 43
140.0166 10 43
175.1468 10 43
175.1505 10 43
196.0346 10 43
196.0385 15 64
196.0425 15 64
196.0544 10 43
201.1586 10 43
207.1257 10 43
207.1318 25 106
207.1338 10 43
207.1358 25 106
207.1379 10 43
207.1399 20 85
207.1419 25 106
207.144 20 85
207.146 20 85
207.1501 10 43
207.1521 10 43
219.1272 10 43
219.1335 10 43
219.1356 10 43
219.1398 10 43
219.1419 10 43
219.144 10 43
219.1481 10 43
247.1385 10 43
248.1355 10 43
248.1443 20 85
248.1488 20 85
253.1997 25 106
253.2042 76 323
253.2064 92 391
253.2086 97 412
253.2109 102 434
253.2131 143 608
253.2154 168 714
253.2176 235 999
253.2199 184 782
253.2221 168 714
253.2244 158 672
253.2266 107 455
253.2289 102 434
253.2311 56 238
253.2333 15 64
253.2356 10 43
253.2378 15 64
253.2491 20 85
255.2041 10 43
255.2063 15 64
255.2108 15 64
255.2153 10 43
255.2176 10 43
255.2198 15 64
255.2221 10 43
273.2236 10 43
299.1901 10 43
299.1925 10 43
299.2047 10 43
299.2096 10 43
317.1936 25 106
317.1986 25 106
317.2011 25 106
317.2036 31 132
317.2061 61 259
317.2086 61 259
317.2112 41 174
317.2137 71 302
317.2162 112 476
317.2187 36 153
317.2212 20 85
317.2237 46 196
317.2262 25 106
317.2338 20 85
317.2438 10 43
432.2577 15 64
432.2723 10 43
450.2415 20 85
450.2505 10 43
450.2565 15 64
450.2595 15 64
450.2625 10 43
450.2654 10 43
450.2684 10 43
450.2774 10 43
450.2924 10 43
748.1211 10 43
750.4114 15 64
750.423 10 43
750.4269 10 43
750.4307 31 132
750.4346 31 132
750.4385 31 132
750.4423 20 85
750.4462 66 281
750.4501 82 349
750.4539 87 370
750.4578 56 238
750.4617 133 565
750.4655 66 281
750.4694 82 349
750.4733 102 434
750.4771 153 650
750.481 117 497
750.4849 112 476
750.4887 92 391
750.4926 71 302
750.4965 97 412
750.5003 41 174
750.5042 46 196
750.5081 56 238
750.5119 36 153
750.5157 25 106
750.5196 20 85
750.5235 25 106
750.5273 10 43
750.5389 20 85
750.5699 10 43
//