MassBank Record: MSBNK-RIKEN_IMS-LQA00064
ACCESSION: MSBNK-RIKEN_IMS-LQA00064
RECORD_TITLE: PC(16:0e/18-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$NAME: PC(16:0e/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H82NO8P
CH$EXACT_MASS: 783.577802
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C44H82NO8P/c1-6-8-9-10-11-12-13-14-19-22-25-28-31-34-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-42(46)7-2/h16-18,20,24,26-27,29,42-43,46H,6-15,19,21-23,25,28,30-41H2,1-5H3/b18-16-,20-17-,27-24-,29-26-
CH$LINK: INCHIKEY
CDYLETMQABEZGW-GCAQIGOWSA-N
CH$LINK: PUBCHEM
CID:134723493
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-0005100900-ec1bd461342441d05c96
PK$NUM_PEAK: 477
PK$PEAK: m/z int. rel.int.
78.96174 20 4
78.96675 20 4
107.0931 20 4
163.1435 31 6
163.1471 20 4
163.1489 20 4
168.031 20 4
168.0365 20 4
168.0457 41 8
168.0475 31 6
168.053 20 4
177.0882 20 4
177.0995 20 4
189.1692 20 4
203.1704 20 4
203.1724 20 4
203.1744 31 6
205.1319 31 6
217.1824 41 8
217.1845 51 11
217.1866 20 4
217.1887 71 15
217.1908 102 21
217.1928 133 27
217.1949 71 15
217.197 82 17
217.1991 51 11
217.2012 194 40
217.2032 51 11
217.2053 31 6
217.2074 82 17
217.2095 20 4
217.2136 20 4
217.2157 20 4
229.1943 20 4
229.2093 20 4
233.6309 20 4
245.2032 20 4
257.2137 41 8
257.2159 51 11
257.2182 20 4
257.2204 82 17
257.2227 31 6
257.2249 51 11
257.2272 102 21
257.2295 41 8
257.2318 61 13
257.234 41 8
257.2363 62 13
257.2385 21 4
259.1748 21 4
260.2389 20 4
260.2458 31 6
260.248 21 4
260.3687 21 4
261.1638 11 2
261.1661 52 11
261.1684 52 11
261.1707 94 19
261.173 157 32
261.1753 197 41
261.1776 221 46
261.1798 295 61
261.1821 359 74
261.1844 443 91
261.1867 423 87
261.189 424 87
261.1912 275 57
261.1935 265 55
261.1958 222 46
261.1981 244 50
261.2003 117 24
261.2026 74 15
261.2049 32 7
261.2072 63 13
261.214 21 4
261.2163 21 4
262.1932 21 4
263.1926 11 2
275.2255 31 6
275.2279 31 6
275.2302 41 8
275.2325 51 11
275.2349 41 8
275.2372 71 15
275.2396 61 13
275.2419 20 4
275.2443 31 6
275.2466 31 6
275.2489 20 4
283.2037 20 4
292.8585 21 4
300.2767 21 4
300.2914 21 4
300.2938 21 4
301.1894 21 4
301.1918 20 4
301.1942 72 15
301.1967 20 4
301.1991 42 9
301.2016 126 26
301.204 126 26
301.2065 293 60
301.209 253 52
301.2114 337 70
301.2138 378 78
301.2163 473 98
301.2187 420 87
301.2212 366 76
301.2236 315 65
301.2261 324 67
301.2285 157 32
301.231 115 24
301.2334 95 20
301.2359 53 11
301.2383 53 11
301.2408 63 13
301.2432 32 7
301.2457 31 6
301.2481 21 4
302.231 20 4
303.2154 31 6
303.2227 31 6
303.2301 102 21
303.2326 51 11
303.235 51 11
303.2375 61 13
303.24 31 6
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303.2449 20 4
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304.2211 20 4
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304.2285 31 6
304.2309 20 4
304.2334 20 4
304.2359 41 8
304.2383 41 8
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304.2506 20 4
305.2433 20 4
305.2457 20 4
305.2605 20 4
317.1981 20 4
317.2056 31 6
317.2157 20 4
317.2232 31 6
317.2257 20 4
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317.2433 20 4
318.2192 31 6
318.2242 20 4
318.2267 51 11
318.2292 20 4
318.2318 20 4
318.2368 31 6
318.2444 20 4
318.3375 24 5
318.5943 23 5
319.1713 23 5
319.1814 24 5
319.1864 22 5
319.194 12 2
319.1965 34 7
319.199 96 20
319.2016 83 17
319.2041 126 26
319.2066 362 75
319.2091 409 84
319.2116 818 169
319.2142 1122 232
319.2167 1750 361
319.2192 2291 473
319.2217 2658 549
319.2242 2989 617
319.2268 3260 673
319.2293 3044 628
319.2318 2936 606
319.2343 2596 536
319.2368 2109 435
319.2394 1514 312
319.2419 1048 216
319.2444 819 169
319.2469 478 99
319.2495 327 67
319.252 197 41
319.2545 220 45
319.257 104 21
319.2596 63 13
319.2621 67 14
319.2646 13 3
319.2696 13 3
319.2873 11 2
319.32 13 3
319.6908 13 3
319.8825 14 3
320.1829 20 4
320.2233 20 4
320.2284 31 6
320.2309 43 9
320.236 51 11
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320.241 41 8
320.2461 20 4
321.2315 20 4
327.2095 20 4
327.2223 31 6
327.2249 20 4
327.2274 20 4
327.235 61 13
327.2402 20 4
327.2427 31 6
328.2261 20 4
328.2312 20 4
328.2338 20 4
328.2364 41 8
328.2389 51 11
328.2491 20 4
328.2568 20 4
377.2284 20 4
377.2366 51 11
377.2393 51 11
377.2448 82 17
377.2476 31 6
377.2503 61 13
377.2531 61 13
377.2558 41 8
377.2585 20 4
377.2613 41 8
377.2668 31 6
377.275 20 4
377.2777 20 4
419.082 20 4
447.4012 21 4
448.294 20 4
448.297 103 21
448.3 71 15
448.303 174 36
448.306 133 27
448.309 102 21
448.312 92 19
448.3149 164 34
448.3179 154 32
448.3209 195 40
448.3239 288 59
448.3269 184 38
448.3299 175 36
448.3329 133 27
448.3359 72 15
448.3388 72 15
448.3418 72 15
448.3448 20 4
448.3478 41 8
448.3508 21 4
448.3538 20 4
448.3568 20 4
448.3598 21 4
457.2378 21 4
464.8816 21 4
466.2698 21 4
466.279 21 4
466.2851 31 6
466.2881 41 8
466.2912 11 2
466.2942 52 11
466.2973 63 13
466.3003 116 24
466.3034 109 22
466.3064 160 33
466.3094 227 47
466.3125 259 53
466.3156 259 53
466.3186 518 107
466.3217 488 101
466.3247 532 110
466.3277 632 130
466.3308 544 112
466.3338 698 144
466.3369 434 90
466.3399 501 103
466.343 469 97
466.346 404 83
466.3491 324 67
466.3521 217 45
466.3552 162 33
466.3582 164 34
466.3613 98 20
466.3643 99 20
466.3673 54 11
466.3734 11 2
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697.4717 20 4
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697.5127 20 4
697.5201 20 4
723.481 20 4
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767.5529 20 4
767.5568 20 4
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768.4758 20 4
768.5031 191 39
768.507 346 71
768.511 463 96
768.5149 619 128
768.5188 673 139
768.5227 1229 254
768.5266 1261 260
768.5305 1823 376
768.5344 2274 469
768.5383 2493 514
768.5422 3466 715
768.5461 3587 740
768.55 3969 819
768.554 4185 864
768.5579 4380 904
768.5618 4841 999
768.5657 4040 834
768.5696 4132 853
768.5735 4127 852
768.5775 3592 741
768.5814 2870 592
768.5853 2126 439
768.5892 1781 368
768.5931 1355 280
768.597 898 185
768.6009 578 119
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768.6166 150 31
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842.54 73 15
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842.5564 146 30
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842.5687 115 24
842.5728 268 55
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842.581 269 56
842.5851 259 53
842.5892 214 44
842.5933 195 40
842.5974 433 89
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842.6055 326 67
842.6096 281 58
842.6138 391 81
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842.6383 54 11
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//
