MassBank Record: MSBNK-RIKEN_IMS-LQA00050
ACCESSION: MSBNK-RIKEN_IMS-LQA00050
RECORD_TITLE: PC(16:0/8-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$NAME: PC(16:0/8-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H80NO9P
CH$EXACT_MASS: 797.557067
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H80NO9P/c1-6-8-10-12-14-16-18-19-20-22-24-26-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-27-30-34-41(46)33-29-25-23-21-17-15-13-11-9-7-2/h15,17,23,25,27,29-30,33,41-42,46H,6-14,16,18-22,24,26,28,31-32,34-40H2,1-5H3/b17-15-,25-23-,30-27-,33-29-
CH$LINK: INCHIKEY
OWUBEZVRZAKQJE-ZODNOULQSA-N
CH$LINK: PUBCHEM
CID:134756749
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 856.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-001i-0022000920-7e84e494c872c710ac45
PK$NUM_PEAK: 546
PK$PEAK: m/z int. rel.int.
78.95868 31 9
78.95993 31 9
78.96119 20 6
78.96369 31 9
78.9662 20 6
78.96996 20 6
111.0787 41 12
111.0876 20 6
117.0746 20 6
127.0731 20 6
127.0747 31 9
127.0762 31 9
127.0794 20 6
127.0826 41 12
152.9903 20 6
152.992 21 6
152.999 21 6
154.6001 21 6
155.0583 31 9
155.0601 20 6
155.0618 94 27
155.0636 95 27
155.0654 95 27
155.0671 179 52
155.0689 252 73
155.0706 105 30
155.0724 241 70
155.0741 231 67
155.0759 178 51
155.0777 53 15
155.0794 105 30
155.0812 11 3
155.0829 11 3
155.0864 53 15
155.0882 11 3
155.09 21 6
155.938 11 3
163.1394 20 6
163.1412 41 12
163.143 31 9
163.1448 31 9
163.1466 31 9
163.1484 31 9
163.1502 31 9
163.152 82 24
163.1538 20 6
163.1556 31 9
163.1592 20 6
168.0361 20 6
168.0397 41 12
168.0434 20 6
168.0452 31 9
168.047 51 15
168.0489 51 15
168.0507 20 6
172.0784 20 6
177.1647 20 6
192.1476 20 6
203.17 41 12
203.172 20 6
203.176 20 6
203.178 41 12
203.18 20 6
203.182 92 27
203.184 20 6
203.1861 20 6
208.0722 20 6
222.9927 20 6
223.0054 20 6
224.0559 20 6
224.0602 51 15
224.0623 20 6
224.0644 61 18
224.0665 31 9
224.0686 71 21
224.0707 61 18
224.0728 92 27
224.0749 41 12
224.0792 31 9
224.0813 41 12
229.0125 20 6
231.2171 20 6
240.9989 20 6
241.0054 41 12
241.0076 20 6
241.0098 61 18
241.012 20 6
241.0142 20 6
241.0164 82 24
241.0186 31 9
241.023 31 9
242.0097 21 6
242.0229 20 6
254.433 31 9
254.4353 21 6
254.4443 20 6
254.4465 21 6
254.9757 21 6
255.138 21 6
255.1853 21 6
255.1988 21 6
255.2011 21 6
255.2056 22 6
255.2079 32 9
255.2101 54 16
255.2124 65 19
255.2146 77 22
255.2169 240 69
255.2191 319 92
255.2214 524 151
255.2236 609 176
255.2259 710 205
255.2281 744 215
255.2304 1088 314
255.2327 1055 305
255.2349 1197 346
255.2372 922 267
255.2394 1011 292
255.2417 712 206
255.2439 456 132
255.2462 312 90
255.2484 233 67
255.2507 78 23
255.2529 78 23
255.2552 67 19
255.2574 45 13
255.2597 22 6
255.2619 22 6
256.0967 11 3
256.1351 11 3
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257.2134 72 21
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257.2179 165 48
257.2202 186 54
257.2224 226 65
257.2247 268 77
257.227 308 89
257.2292 287 83
257.2315 267 77
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257.236 184 53
257.2383 92 27
257.2405 51 15
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275.2043 20 6
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281.2338 20 6
281.2433 31 9
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301.2039 179 52
301.2064 264 76
301.2088 373 108
301.2112 460 133
301.2137 459 133
301.2162 510 147
301.2186 672 194
301.221 576 166
301.2235 331 96
301.226 374 108
301.2284 320 92
301.2308 235 68
301.2333 214 62
301.2357 171 49
301.2382 54 16
301.2406 21 6
301.2431 21 6
301.2455 32 9
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301.7993 11 3
302.2014 11 3
302.2112 11 3
302.2185 31 9
302.221 31 9
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302.2284 41 12
302.2333 20 6
317.2106 21 6
318.2317 21 6
318.2342 21 6
318.2392 21 6
318.2417 21 6
318.2518 21 6
318.4003 21 6
319.2015 43 12
319.204 120 35
319.2065 75 22
319.209 275 79
319.2115 272 79
319.2141 284 82
319.2166 551 159
319.2191 584 169
319.2216 740 214
319.2242 750 217
319.2267 955 276
319.2292 835 241
319.2317 968 280
319.2343 779 225
319.2368 657 190
319.2393 494 143
319.2418 385 111
319.2443 275 79
319.2469 153 44
319.2494 89 26
319.2519 77 22
319.2544 11 3
319.2569 55 16
319.2595 11 3
319.262 11 3
319.2645 21 6
319.2796 11 3
319.494 11 3
319.837 11 3
320.2333 21 6
321.0899 11 3
333.258 20 6
391.2226 51 15
391.2281 20 6
391.2309 20 6
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391.2421 20 6
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455.2099 20 6
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782.5361 3176 918
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782.5677 2140 619
782.5717 1527 441
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//
