MassBank Record: MSBNK-RIKEN_IMS-LQA00205
ACCESSION: MSBNK-RIKEN_IMS-LQA00205
RECORD_TITLE: PE(16:1/8,9-EpETE); 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$NAME: PE(16:1/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H70NO9P
CH$EXACT_MASS: 751.985
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H70NO9P/c1-3-5-7-9-11-13-14-15-16-18-20-22-27-31-40(43)47-35-37(36-49-52(45,46)48-34-33-42)50-41(44)32-28-24-23-26-30-39-38(51-39)29-25-21-19-17-12-10-8-6-4-2/h6,8,12-14,17,21,23,25-26,37-39H,3-5,7,9-11,15-16,18-20,22,24,27-36,42H2,1-2H3,(H,45,46)/b8-6-,14-13-,17-12-,25-21-,26-23-
CH$LINK: INCHIKEY
QNISVSSHGJQJFS-AGTGIJSWSA-N
CH$LINK: PUBCHEM
CID:134761514
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-0031000900-5d5123d455c492fb4459
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
78.96021 10 31
96.9586 10 31
123.0796 15 46
123.0843 20 62
123.0874 10 31
123.0952 10 31
127.075 25 77
127.0781 15 46
127.0797 15 46
127.0845 10 31
140.0044 10 31
140.0094 10 31
149.139 15 46
149.1424 10 31
155.0674 10 31
155.0727 15 46
161.1328 10 31
161.14 10 31
163.1126 10 31
167.0665 15 46
167.072 10 31
196.038 10 31
196.04 15 46
227.1908 10 31
253.1947 10 31
253.2015 20 62
253.2037 46 142
253.2059 61 188
253.2082 127 392
253.2104 87 268
253.2127 148 456
253.2149 158 487
253.2172 214 660
253.2194 168 518
253.2217 143 441
253.2239 97 299
253.2262 66 204
253.2284 71 219
253.2306 51 157
253.2329 20 62
253.2351 10 31
253.2396 10 31
255.2014 10 31
255.2081 20 62
255.2104 25 77
255.2149 36 111
255.2171 10 31
255.2262 20 62
255.2284 15 46
255.2442 15 46
271.2257 10 31
273.2208 15 46
273.2348 10 31
278.9906 10 31
283.2584 10 31
299.1922 10 31
299.1946 20 62
299.1995 10 31
299.2044 15 46
299.2068 15 46
299.2117 15 46
299.2141 15 46
317.1832 10 31
317.1857 10 31
317.1882 10 31
317.1907 10 31
317.1932 15 46
317.1957 15 46
317.1982 31 96
317.2007 41 126
317.2032 51 157
317.2058 56 173
317.2083 71 219
317.2108 76 234
317.2133 51 157
317.2158 66 204
317.2184 82 253
317.2209 66 204
317.2234 46 142
317.2259 36 111
317.2284 15 46
317.2309 10 31
317.2334 10 31
409.2335 10 31
432.237 10 31
432.2488 10 31
432.2546 10 31
432.2664 10 31
450.2295 10 31
450.2385 15 46
450.2444 15 46
450.2474 20 62
450.2534 25 77
450.2564 20 62
450.2594 15 46
450.2624 31 96
450.2654 36 111
450.2684 31 96
450.2714 10 31
450.2744 36 111
450.2774 36 111
450.2804 20 62
450.2834 10 31
450.2863 10 31
496.2544 15 46
514.2363 10 31
514.2427 10 31
750.416 31 96
750.4199 20 62
750.4238 25 77
750.4276 25 77
750.4315 31 96
750.4354 52 160
750.4392 94 290
750.4431 126 388
750.447 167 515
750.4508 172 530
750.4547 205 632
750.4586 180 555
750.4624 174 536
750.4662 255 786
750.4702 271 836
750.474 302 931
750.4778 233 718
750.4818 318 980
750.4856 292 900
750.4894 302 931
750.4933 281 866
750.4972 233 718
750.501 324 999
750.5049 266 820
750.5088 217 669
750.5126 132 407
750.5165 127 392
750.5204 110 339
750.5242 48 148
750.5281 63 194
750.532 36 111
750.5358 20 62
750.5397 15 46
750.5436 10 31
750.5474 15 46
750.5513 10 31
751.4639 10 31
751.4793 20 62
751.4832 10 31
751.4909 15 46
751.4987 10 31
//