ACCESSION: MSBNK-RIKEN_IMS-LQA00205
RECORD_TITLE: PE(16:1/8,9-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$NAME: PE(16:1/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₀NO₉P
CH$EXACT_MASS: 751.478817
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$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
//