ACCESSION: MSBNK-RIKEN_IMS-LQA00192
RECORD_TITLE: PE(16:0e/10-HDoHE); 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$NAME: PE(16:0e/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₈P
CH$EXACT_MASS: 765.530852
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-24-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-23-22-26-30-34-41(45)33-29-25-21-19-14-12-10-8-6-4-2/h6,8,12,14,21,23,25-27,29-30,33,41-42,45H,3-5,7,9-11,13,15-20,22,24,28,31-32,34-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,25-21-,27-23-,30-26-,33-29+
CH$LINK: INCHIKEY HKWJONJWEPKVTD-KMDVESRMSA-N
CH$LINK: PUBCHEM CID:134735590

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$FOCUSED_ION: PRECURSOR_M/Z 764.5235789
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0212200900-6a7b8188b02abab20bdc
PK$NUM_PEAK: 343
PK$PEAK: m/z int. rel.int.
  78.95913 20 11
  78.96164 20 11
  78.9654 31 16
  81.07062 20 11
  107.0871 20 11
  121.0702 20 11
  121.0997 20 11
  135.0784 20 11
  135.1211 20 11
  137.0931 20 11
  137.0947 31 16
  137.0964 51 27
  137.098 20 11
  137.0997 20 11
  137.1013 20 11
  140.0044 20 11
  140.0094 20 11
  140.0144 20 11
  140.0161 20 11
  140.0178 20 11
  149.139 20 11
  152.6104 21 11
  152.6261 21 11
  152.9958 21 11
  153.0779 21 11
  153.0796 21 11
  153.0814 53 28
  153.0831 53 28
  153.0849 117 62
  153.0866 170 90
  153.0884 276 146
  153.0901 333 176
  153.0918 354 187
  153.0936 364 192
  153.0953 405 214
  153.0971 182 96
  153.0988 150 79
  153.1006 150 79
  153.1023 54 29
  153.1041 43 23
  153.1058 85 45
  153.1076 11 6
  153.1111 32 17
  153.1128 11 6
  153.5758 11 6
  154.0045 11 6
  161.1239 51 27
  161.1257 41 22
  161.1275 71 37
  161.1293 51 27
  161.1311 61 32
  161.1329 122 64
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  161.1364 61 32
  161.1382 31 16
  161.14 41 22
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  163.1559 20 11
  163.1577 20 11
  173.1354 20 11
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  181.091 204 108
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  189.1709 20 11
  190.1289 41 22
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  190.1405 31 16
  190.1425 71 37
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  227.1693 20 11
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  227.1779 51 27
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  227.1842 61 32
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  227.1949 20 11
  239.2302 20 11
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  281.2101 82 43
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  281.2172 145 77
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  281.2267 374 197
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  281.2314 261 138
  281.2337 322 170
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  281.2456 136 72
  281.2479 62 33
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  299.2235 20 11
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  299.2382 51 27
  299.2406 20 11
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  319.224 20 11
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  325.1986 61 32
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  325.2062 41 22
  325.2088 133 70
  325.2113 112 59
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  325.2164 153 81
  325.219 173 91
  325.2215 112 59
  325.224 82 43
  325.2266 143 76
  325.2291 51 27
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  325.2419 20 11
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  343.2274 570 301
  343.23 498 263
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  343.2352 361 191
  343.2378 244 129
  343.2404 244 129
  343.243 138 73
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  343.2509 75 40
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  343.2561 11 6
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  377.2253 20 11
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//