ACCESSION: MSBNK-RIKEN_IMS-LQA00065
RECORD_TITLE: PC(16:0e/19,20-EpDPE); 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$NAME: PC(16:0e/19,20-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₈P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-9-10-11-12-13-14-20-23-26-29-32-35-39-51-41-43(42-53-56(49,50)52-40-38-47(3,4)5)54-46(48)37-34-31-28-25-22-19-17-15-16-18-21-24-27-30-33-36-45-44(7-2)55-45/h15-16,19,21-22,24,28,30-31,33,43-45H,6-14,17-18,20,23,25-27,29,32,34-42H2,1-5H3/b16-15-,22-19-,24-21-,31-28-,33-30-
CH$LINK: INCHIKEY LTUDCFCGVVFXEG-VTEGLAEWSA-N
CH$LINK: PUBCHEM CID:134747964

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$FOCUSED_ION: PRECURSOR_M/Z 866.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0011100900-486dcb24a815728e70f1
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
  105.0732 20 20
  107.0917 20 20
  154.9502 20 20
  161.1333 20 20
  175.1487 20 20
  227.1744 20 20
  241.1883 51 50
  241.1904 31 31
  241.1926 31 31
  241.1948 82 81
  241.1992 61 60
  241.2014 31 31
  241.2036 31 31
  241.2058 20 20
  241.208 20 20
  241.2102 31 31
  243.2062 20 20
  281.2159 20 20
  281.2206 41 41
  281.223 61 60
  281.2254 61 60
  281.2278 61 60
  281.2301 41 41
  281.2325 61 60
  281.2372 31 31
  281.2396 51 50
  281.2443 20 20
  285.1765 20 20
  285.1788 20 20
  285.1836 31 31
  285.1884 41 41
  285.1907 51 50
  285.1931 31 31
  299.2198 20 20
  299.2223 20 20
  299.2247 41 41
  299.2272 51 50
  299.2296 20 20
  299.2321 51 50
  299.2345 51 50
  299.2369 51 50
  299.2394 61 60
  299.2418 61 60
  299.2443 51 50
  299.2491 31 31
  299.2516 31 31
  299.254 41 41
  299.2589 20 20
  315.2446 20 20
  325.2025 41 41
  325.2076 31 31
  325.2101 51 50
  325.2126 61 60
  325.2152 61 60
  325.2177 61 60
  325.2203 31 31
  325.2228 41 41
  325.2254 31 31
  325.2279 41 41
  325.2305 20 20
  342.1527 20 20
  343.2027 20 20
  343.2079 20 20
  343.2105 51 50
  343.2131 82 81
  343.2157 133 132
  343.2184 133 132
  343.2209 102 101
  343.2236 245 243
  343.2262 194 192
  343.2288 235 233
  343.2314 245 243
  343.234 163 161
  343.2366 122 121
  343.2393 153 151
  343.2419 82 81
  343.2445 31 31
  343.2471 51 50
  343.2497 41 41
  344.2307 20 20
  377.2407 20 20
  377.2434 20 20
  377.2599 20 20
  448.2897 20 20
  448.3017 20 20
  448.3136 41 41
  448.3166 31 31
  448.3196 41 41
  448.3226 20 20
  448.3256 20 20
  448.3316 31 31
  448.3346 41 41
  466.299 41 41
  466.3051 31 31
  466.3082 41 41
  466.3112 41 41
  466.3143 82 81
  466.3173 92 91
  466.3204 92 91
  466.3234 112 111
  466.3264 143 142
  466.3295 153 151
  466.3326 71 70
  466.3356 143 142
  466.3387 112 111
  466.3417 153 151
  466.3447 71 70
  466.3478 51 50
  466.3508 92 91
  466.3569 20 20
  466.363 20 20
  466.3661 20 20
  466.3691 20 20
  792.4843 20 20
  792.4882 20 20
  792.4922 20 20
  792.4962 63 62
  792.5001 43 43
  792.5041 64 63
  792.5081 89 88
  792.512 133 132
  792.516 170 168
  792.52 269 266
  792.524 352 349
  792.528 372 368
  792.5319 363 359
  792.5359 460 455
  792.5399 619 613
  792.5438 625 619
  792.5478 766 758
  792.5518 792 784
  792.5557 760 752
  792.5597 841 833
  792.5637 1009 999
  792.5677 897 888
  792.5717 873 864
  792.5756 664 657
  792.5796 755 748
  792.5836 654 648
  792.5875 469 464
  792.5915 559 553
  792.5955 376 372
  792.5994 402 398
  792.6034 252 250
  792.6074 226 224
  792.6113 115 114
  792.6153 126 125
  792.6193 91 90
  792.6233 23 23
  792.6273 23 23
  792.6312 38 38
  792.6352 22 22
  792.6392 23 23
  792.6431 20 20
  793.108 12 12
  793.5372 20 20
  793.5531 42 42
  793.561 21 21
  793.565 20 20
  793.5729 31 31
  793.5769 32 32
  793.5928 51 50
  793.5968 20 20
  807.5256 20 20
  819.5748 20 20
  857.5217 20 20
  866.4697 20 20
  866.4904 20 20
  866.5237 51 50
  866.5278 20 20
  866.5361 20 20
  866.5403 31 31
  866.5527 20 20
  866.5569 20 20
  866.561 41 41
  866.5693 51 50
  866.5735 51 50
  866.5776 71 70
  866.5818 92 91
  866.586 51 50
  866.5901 41 41
  866.5943 102 101
  866.5984 82 81
  866.6026 41 41
  866.6068 82 81
  866.6109 71 70
  866.6151 61 60
  866.6234 82 81
  866.6275 122 121
  866.6441 20 20
  866.6483 31 31
  867.5416 31 31
  867.5582 20 20
//