MassBank Record: MSBNK-RIKEN_IMS-LQA00067
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
275.2512 51 9
275.2535 20 4
275.2558 20 4
275.2582 41 7
275.2605 31 6
283.206 20 4
283.2108 20 4
283.2179 20 4
283.2297 20 4
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289.2045 20 4
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289.2213 122 22
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289.2285 20 4
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291.2332 20 4
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300.2766 21 4
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301.1991 83 15
301.2015 21 4
301.204 125 22
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301.2113 284 50
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301.2162 336 60
301.2187 336 60
301.2211 378 67
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301.2285 231 41
301.2309 147 26
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319.2015 173 31
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319.2066 410 73
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319.2116 1025 182
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
319.2393 2521 447
319.2419 1840 326
319.2444 975 173
319.2469 820 146
319.2494 500 89
319.252 346 61
319.2545 321 57
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319.2595 61 11
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328.2338 31 6
328.2542 20 4
377.2285 20 4
377.2313 20 4
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377.2367 41 7
377.2395 71 13
377.2422 31 6
377.245 51 9
377.2477 61 11
377.2504 71 13
377.2532 51 9
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377.2641 31 6
378.2624 20 4
395.2516 20 4
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420.5682 20 4
448.2854 20 4
448.2914 31 6
448.2943 82 15
448.3003 92 16
448.3033 102 18
448.3063 122 22
448.3093 163 29
448.3123 205 36
448.3152 185 33
448.3182 153 27
448.3212 287 51
448.3242 205 36
448.3272 196 35
448.3302 236 42
448.3332 145 26
448.3362 134 24
448.3392 82 15
448.3422 31 6
448.3452 51 9
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448.3511 31 6
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466.3007 176 31
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466.3129 454 81
466.3159 516 92
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466.322 640 114
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768.524 1224 217
768.5279 1400 248
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//
