MassBank Record: MSBNK-RIKEN_IMS-LQA00204
ACCESSION: MSBNK-RIKEN_IMS-LQA00204
RECORD_TITLE: PE(16:1/5-HEPE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PE(16:1/5-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H70NO9P
CH$EXACT_MASS: 751.985
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H70NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-38(43)31-29-33-41(45)51-39(37-50-52(46,47)49-35-34-42)36-48-40(44)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,23,25,27,30,38-39,43H,3-4,6,8-10,12,15,18,20-22,24,26,28-29,31-37,42H2,1-2H3,(H,46,47)/b7-5-,13-11-,16-14-,19-17-,25-23-,30-27+
CH$LINK: INCHIKEY
SYSAUTIDYBPVAJ-XEMBCXIBSA-N
CH$LINK: PUBCHEM
CID:134768589
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-0030000900-9059c7475fc8a8f11481
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
96.96034 7 56
115.0339 7 56
115.0354 10 79
115.0384 7 56
115.0414 17 135
115.0429 10 79
140.0047 7 56
196.0246 7 56
196.0305 7 56
196.0325 7 56
196.0385 7 56
201.1545 7 56
201.1625 10 79
201.1665 14 111
253.1929 7 56
253.1997 7 56
253.2019 10 79
253.2042 10 79
253.2064 10 79
253.2087 34 270
253.2109 31 246
253.2132 34 270
253.2154 48 381
253.2176 95 753
253.2199 37 293
253.2221 44 349
253.2244 54 428
253.2266 14 111
253.2289 20 159
253.2311 7 56
253.2356 7 56
255.1996 7 56
255.2018 7 56
255.2041 10 79
255.2063 10 79
255.2086 7 56
255.2108 10 79
255.2131 17 135
255.2153 31 246
255.2176 10 79
255.2221 10 79
255.2244 14 111
255.2289 7 56
255.2334 7 56
255.2401 7 56
255.2424 10 79
255.2469 7 56
299.1853 14 111
299.1902 10 79
299.1927 10 79
299.2 14 111
299.2024 7 56
299.2049 17 135
299.2073 7 56
299.2097 7 56
299.2122 7 56
299.222 7 56
317.1912 7 56
317.1937 10 79
317.1962 7 56
317.1987 7 56
317.2012 14 111
317.2038 27 214
317.2063 20 159
317.2088 14 111
317.2113 41 325
317.2138 27 214
317.2163 17 135
317.2188 7 56
317.2238 10 79
317.2314 7 56
432.2434 7 56
450.242 10 79
450.248 7 56
450.2509 14 111
450.2539 10 79
450.2599 7 56
450.2629 14 111
450.2659 7 56
450.2689 14 111
450.2719 7 56
450.2749 10 79
450.2779 10 79
450.2809 7 56
750.4088 7 56
750.4243 17 135
750.4281 10 79
750.432 24 190
750.4359 27 214
750.4398 31 246
750.4436 51 404
750.4474 34 270
750.4513 37 293
750.4552 82 650
750.459 75 595
750.4629 71 563
750.4668 92 729
750.4706 119 944
750.4745 102 809
750.4784 112 888
750.4822 88 698
750.4861 99 785
750.49 99 785
750.4938 95 753
750.4977 126 999
750.5016 95 753
750.5054 78 618
750.5093 61 484
750.5132 71 563
750.517 37 293
750.5209 48 381
750.5248 51 404
750.5286 14 111
750.5325 20 159
750.5364 17 135
750.548 7 56
750.5518 14 111
750.5866 7 56
751.4605 7 56
751.476 7 56
751.4915 7 56
//