ACCESSION: MSBNK-RIKEN_IMS-LQA00067
RECORD_TITLE: PC(16:0e/20-HETE); 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$NAME: PC(16:0e/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₂NO₈P
CH$EXACT_MASS: 783.577802
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C44H82NO8P/c1-5-6-7-8-9-10-11-12-20-23-26-29-32-35-39-50-41-43(42-52-54(48,49)51-40-37-45(2,3)4)53-44(47)36-33-30-27-24-21-18-16-14-13-15-17-19-22-25-28-31-34-38-46/h13,15-16,18-19,22,24,27,43,46H,5-12,14,17,20-21,23,25-26,28-42H2,1-4H3/b15-13-,18-16-,22-19-,27-24-
CH$LINK: INCHIKEY BXWZXPGVAXFAJU-DJBNKNCHSA-N
CH$LINK: PUBCHEM CID:134722815

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$FOCUSED_ION: PRECURSOR_M/Z 842.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0006100910-a7b2b0830a1016ba9d93
PK$NUM_PEAK: 507
PK$PEAK: m/z int. rel.int.
  78.95883 20 4
  78.96384 51 9
  135.1176 20 4
  149.063 20 4
  149.1302 20 4
  168.038 51 9
  168.0472 20 4
  168.049 20 4
  177.0879 20 4
  177.0916 20 4
  177.163 20 4
  177.1686 20 4
  189.1631 20 4
  191.1847 20 4
  192.046 20 4
  219.2101 20 4
  229.1963 20 4
  245.2097 31 6
  245.2141 41 7
  245.2163 31 6
  245.2185 51 9
  245.2207 71 13
  245.2229 82 15
  245.2251 122 22
  245.2273 82 15
  245.2296 51 9
  245.2318 102 18
  245.234 82 15
  245.2362 71 13
  245.2384 20 4
  245.2406 31 6
  245.2428 20 4
  257.218 20 4
  257.2203 41 7
  257.2225 41 7
  257.2271 41 7
  257.2293 20 4
  257.2316 31 6
  257.2338 20 4
  257.2361 61 11
  257.2384 41 7
  271.2024 20 4
  273.2067 61 11
  273.209 20 4
  273.2113 31 6
  273.2137 71 13
  273.216 31 6
  273.2183 51 9
  273.2207 71 13
  273.223 61 11
  273.2253 82 15
  273.2277 102 18
  273.23 41 7
  273.2323 71 13
  273.2346 31 6
  273.237 20 4
  273.2393 20 4
  275.2207 41 7
  275.2231 61 11
  275.2254 41 7
  275.2278 82 15
  275.2301 133 24
  275.2324 143 25
  275.2348 194 34
  275.2371 102 18
  275.2394 224 40
  275.2418 102 18
  275.2441 214 38
  275.2465 194 34
  275.2488 51 9
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  275.2535 20 4
  275.2558 20 4
  275.2582 41 7
  275.2605 31 6
  283.206 20 4
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  289.2141 122 22
  289.2165 82 15
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  291.226 31 6
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  296.7321 21 4
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  301.1991 83 15
  301.2015 21 4
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  301.2211 378 67
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  319.199 129 23
  319.2015 173 31
  319.204 195 35
  319.2066 410 73
  319.2091 746 132
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  319.2141 1702 302
  319.2167 2383 423
  319.2192 2991 531
  319.2217 3941 699
  319.2242 4764 845
  319.2267 4777 848
  319.2292 5124 909
  319.2318 4514 801
  319.2343 4326 768
  319.2368 3574 634
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  319.2444 975 173
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//