ACCESSION: MSBNK-RIKEN_IMS-LQA00257
RECORD_TITLE: PE(18:1/17,18-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$NAME: PE(18:1/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₄NO₉P
CH$EXACT_MASS: 779.510117
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C43H74NO9P/c1-3-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-41-40(4-2)53-41/h11-13,16-17,20,22,25-26,29,39-41H,3-10,14-15,18-19,21,23-24,27-28,30-38,44H2,1-2H3,(H,47,48)/b12-11-,16-13-,20-17-,25-22-,29-26-
CH$LINK: INCHIKEY ITOGGRNZICKEEU-DIZGXOHQSA-N
CH$LINK: PUBCHEM CID:134739358

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$FOCUSED_ION: PRECURSOR_M/Z 778.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0072100900-db6d7803867a748bb739
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
  107.0845 20 47
  109.1045 20 47
  140.0114 20 47
  161.135 20 47
  196.0325 20 47
  196.0344 31 73
  196.0384 20 47
  196.0403 41 96
  196.0423 20 47
  196.0463 20 47
  196.0502 20 47
  201.1644 31 73
  201.1664 31 73
  214.0542 20 47
  215.1642 20 47
  215.1725 41 96
  215.1766 31 73
  215.1787 31 73
  215.1807 20 47
  215.1828 41 96
  215.187 20 47
  215.189 20 47
  215.1911 20 47
  219.1396 20 47
  255.1994 20 47
  255.2016 20 47
  255.2039 20 47
  255.2061 31 73
  255.2084 41 96
  255.2107 61 143
  255.2129 61 143
  255.2152 41 96
  255.2174 20 47
  255.2197 41 96
  255.2219 20 47
  255.2264 31 73
  259.1478 20 47
  259.1546 20 47
  259.1591 31 73
  259.1614 20 47
  259.1637 41 96
  259.166 61 143
  259.1705 61 143
  259.1728 71 166
  259.175 51 119
  259.1773 31 73
  259.1819 20 47
  273.2001 20 47
  273.2118 20 47
  273.2164 20 47
  273.2188 20 47
  273.2234 31 73
  273.2304 31 73
  280.6336 21 49
  280.9599 21 49
  281.1988 21 49
  281.2225 21 49
  281.2248 52 122
  281.2296 73 171
  281.2319 114 267
  281.2343 136 318
  281.2367 167 391
  281.239 198 463
  281.2414 252 590
  281.2437 314 735
  281.2461 220 515
  281.2485 407 952
  281.2509 279 653
  281.2532 218 510
  281.2556 258 604
  281.258 310 725
  281.2603 155 363
  281.2627 114 267
  281.265 41 96
  281.2674 41 96
  281.2722 41 96
  281.2745 20 47
  282.2503 20 47
  299.1875 20 47
  299.19 51 119
  299.1949 41 96
  299.1973 61 143
  299.2021 61 143
  299.2046 51 119
  299.207 20 47
  299.2095 51 119
  299.2119 20 47
  299.2144 20 47
  299.2168 20 47
  317.1833 21 49
  317.1884 21 49
  317.1909 103 241
  317.1959 41 96
  317.1984 123 288
  317.201 123 288
  317.2035 113 264
  317.206 174 407
  317.2085 226 529
  317.211 246 576
  317.2135 164 384
  317.216 184 430
  317.2185 133 311
  317.221 112 262
  317.2236 92 215
  317.2261 61 143
  317.2286 31 73
  317.2311 41 96
  317.2386 20 47
  460.2784 20 47
  460.2815 20 47
  460.2905 31 73
  460.2966 20 47
  460.2996 20 47
  478.2684 41 96
  478.2746 20 47
  478.2776 41 96
  478.2807 41 96
  478.2838 31 73
  478.2869 31 73
  478.29 92 215
  478.2931 61 143
  478.2962 41 96
  478.3023 71 166
  478.3054 31 73
  478.3085 51 119
  478.3116 31 73
  478.3178 20 47
  478.3239 20 47
  496.2323 20 47
  514.2425 20 47
  704.4617 20 47
  704.5478 31 73
  760.5023 20 47
  776.0989 21 49
  778.4316 31 73
  778.4355 21 49
  778.4434 42 98
  778.4474 21 49
  778.4513 31 73
  778.4553 95 222
  778.4592 166 388
  778.4631 84 197
  778.467 94 220
  778.471 158 370
  778.4749 211 494
  778.4789 171 400
  778.4828 266 622
  778.4868 276 646
  778.4907 427 999
  778.4946 340 795
  778.4985 311 728
  778.5025 332 777
  778.5064 235 550
  778.5104 354 828
  778.5143 416 973
  778.5182 396 926
  778.5222 267 625
  778.5261 321 751
  778.53 203 475
  778.534 203 475
  778.5379 172 402
  778.5419 171 400
  778.5458 172 402
  778.5497 107 250
  778.5536 97 227
  778.5576 53 124
  778.5615 32 75
  778.5655 21 49
  778.5694 22 51
  778.5734 20 47
  778.5773 20 47
  778.597 11 26
  779.483 20 47
//