MassBank Record: MSBNK-RIKEN_IMS-LQA00035
ACCESSION: MSBNK-RIKEN_IMS-LQA00035
RECORD_TITLE: PC(16:0/14,15-EET); 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$NAME: PC(16:0/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H80NO9P
CH$EXACT_MASS: 797.557067
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
CH$IUPAC: InChI=1S/C44H80NO9P/c1-6-8-10-11-12-13-14-15-16-20-23-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-24-21-18-17-19-22-25-29-33-42-41(54-42)32-28-9-7-2/h17,19,21,24-25,29,40-42H,6-16,18,20,22-23,26-28,30-39H2,1-5H3/b19-17-,24-21-,29-25-
CH$LINK: INCHIKEY
RXNMIOXUOFRLCV-PFZLEHDJSA-N
CH$LINK: PUBCHEM
CID:134765545
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-0033000910-6208b9c060d1391441c4
PK$NUM_PEAK: 453
PK$PEAK: m/z int. rel.int.
78.95815 20 7
78.96066 20 7
78.97445 20 7
99.07955 20 7
113.096 61 22
113.0991 41 15
113.1036 20 7
121.1047 20 7
127.1072 20 7
152.9945 20 7
165.1648 20 7
168.0349 31 11
168.0368 41 15
168.0386 20 7
168.0404 51 18
168.0422 41 15
168.0441 41 15
168.0459 51 18
168.0477 61 22
168.0514 41 15
168.0551 20 7
175.1392 20 7
175.1411 20 7
175.1429 82 29
175.1448 112 40
175.1467 82 29
175.1485 61 22
175.1504 82 29
175.1523 122 43
175.1541 71 25
175.156 41 15
175.1597 20 7
181.1199 20 7
189.1267 20 7
189.1345 20 7
191.1833 20 7
193.1157 20 7
193.1235 20 7
203.1646 20 7
203.1666 20 7
203.1746 20 7
203.1766 20 7
203.1787 41 15
203.1807 31 11
203.1827 41 15
203.1847 20 7
203.1867 20 7
205.1281 20 7
207.1296 20 7
207.1377 31 11
207.1397 20 7
207.1479 31 11
219.1125 21 7
219.125 51 18
219.1271 124 44
219.1292 92 33
219.1312 257 91
219.1333 225 80
219.1354 164 58
219.1375 174 62
219.1396 184 65
219.1417 256 91
219.1438 133 47
219.1459 92 33
219.148 113 40
219.15 41 15
219.1521 51 18
219.1542 92 33
222.9955 20 7
222.9976 20 7
223.0039 20 7
224.0523 20 7
224.0565 31 11
224.0587 20 7
224.0629 61 22
224.065 51 18
224.0671 61 22
224.0692 20 7
224.0713 71 25
224.0734 51 18
224.0755 51 18
224.0777 61 22
224.0798 31 11
240.9951 20 7
241.006 41 15
241.0104 41 15
241.0126 61 22
241.0148 41 15
241.0192 41 15
241.0213 31 11
241.0235 20 7
242.0191 20 7
242.0805 20 7
242.0849 20 7
247.2071 20 7
253.2152 21 7
253.2175 20 7
253.2197 21 7
253.2354 21 7
254.4381 52 18
254.4448 21 7
254.4538 21 7
254.7127 21 7
255.2016 21 7
255.2084 42 15
255.2106 54 19
255.2129 54 19
255.2151 86 31
255.2174 173 61
255.2197 218 77
255.2219 546 194
255.2242 538 191
255.2264 569 202
255.2287 729 259
255.2309 938 333
255.2332 1325 471
255.2354 1049 373
255.2377 995 353
255.2399 862 306
255.2422 552 196
255.2445 354 126
255.2467 166 59
255.249 177 63
255.2512 211 75
255.2535 99 35
255.2557 78 28
255.258 43 15
255.2602 22 8
255.2625 11 4
255.2647 11 4
255.2805 11 4
255.8941 11 4
256.2215 31 11
256.226 61 22
256.2305 51 18
256.235 41 15
256.2373 20 7
256.2418 31 11
256.244 41 15
256.2644 11 4
257.2116 20 7
257.2139 71 25
257.2162 51 18
257.2184 71 25
257.2207 112 40
257.223 214 76
257.2252 194 69
257.2275 224 80
257.2298 143 51
257.232 235 83
257.2343 122 43
257.2365 51 18
257.2388 71 25
257.2411 51 18
257.2433 20 7
257.2479 41 15
257.2501 41 15
275.2281 31 11
275.2305 20 7
275.2328 51 18
275.2352 51 18
275.2375 31 11
275.2398 51 18
275.2445 20 7
275.2492 20 7
277.212 20 7
281.2461 20 7
281.2508 31 11
282.2455 20 7
283.2112 21 7
297.0339 20 7
300.2721 21 7
300.2745 21 7
301.0134 21 7
301.17 21 7
301.1896 21 7
301.1945 21 7
301.197 83 29
301.1994 62 22
301.2019 73 26
301.2043 93 33
301.2068 136 48
301.2092 334 119
301.2117 292 104
301.2141 324 115
301.2166 284 101
301.219 281 100
301.2215 356 126
301.2239 251 89
301.2264 228 81
301.2288 188 67
301.2313 104 37
301.2337 42 15
301.2362 41 15
301.2386 52 18
301.2411 20 7
301.2435 41 15
301.246 31 11
301.2509 20 7
302.2067 21 7
302.2116 11 4
302.2141 20 7
302.219 20 7
302.2214 31 11
302.2263 31 11
318.2396 22 8
318.2522 31 11
318.5518 22 8
318.7029 21 7
319.1943 22 8
319.1993 21 7
319.2018 64 23
319.2044 110 39
319.2069 108 38
319.2094 331 118
319.2119 421 150
319.2144 648 230
319.217 582 207
319.2195 805 286
319.222 892 317
319.2245 984 350
319.2271 1118 397
319.2296 1006 357
319.2321 998 355
319.2346 1028 365
319.2372 784 279
319.2397 549 195
319.2422 368 131
319.2447 224 80
319.2472 157 56
319.2498 134 48
319.2523 22 8
319.2548 79 28
319.2573 55 20
319.2598 11 4
319.2624 33 12
319.2649 22 8
319.8299 11 4
319.9485 11 4
319.9737 11 4
320.2261 20 7
320.2287 20 7
391.2088 20 7
391.2115 20 7
391.2227 41 15
391.2255 20 7
391.2339 41 15
391.2506 31 11
392.2365 31 11
392.242 20 7
392.2476 20 7
462.2723 20 7
462.2814 31 11
462.2875 31 11
462.2935 20 7
462.2966 41 15
462.3027 41 15
462.3057 61 22
462.3087 41 15
462.3118 31 11
462.3178 20 7
478.8054 21 7
478.8239 21 7
480.2668 41 15
480.2761 21 7
480.2792 20 7
480.2823 83 29
480.2854 62 22
480.2885 135 48
480.2916 146 52
480.2946 105 37
480.2977 241 86
480.3008 156 55
480.3039 208 74
480.307 251 89
480.3101 389 138
480.3132 303 108
480.3163 271 96
480.3194 217 77
480.3225 187 66
480.3256 165 59
480.3287 104 37
480.3318 103 37
480.3348 72 26
480.3379 41 15
480.341 31 11
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480.4091 11 4
481.3125 20 7
481.3156 20 7
526.2689 20 7
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526.3013 41 15
526.3077 20 7
526.311 20 7
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544.2846 20 7
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554.311 31 11
572.3137 20 7
599.2802 20 7
711.4367 20 7
737.4958 20 7
780.0383 20 7
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780.129 20 7
782.3099 22 8
782.4717 58 21
782.4756 86 31
782.4796 122 43
782.4835 287 102
782.4874 255 91
782.4914 310 110
782.4954 510 181
782.4993 478 170
782.5032 988 351
782.5072 1048 372
782.5111 1255 446
782.5151 1418 504
782.519 1537 546
782.5229 2162 768
782.5269 2085 741
782.5309 2204 783
782.5348 2548 905
782.5388 2745 975
782.5427 2399 852
782.5466 2463 875
782.5506 2812 999
782.5546 2410 856
782.5585 2190 778
782.5624 1496 531
782.5664 1274 453
782.5703 1043 371
782.5743 948 337
782.5782 576 205
782.5822 392 139
782.5861 149 53
782.5901 191 68
782.594 124 44
782.598 66 23
782.6019 54 19
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783.1862 14 5
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783.5219 65 23
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856.4691 51 18
856.4774 169 60
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856.498 298 106
856.5021 330 117
856.5063 300 107
856.5104 352 125
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856.5187 389 138
856.5228 342 122
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856.5311 213 76
856.5352 290 103
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856.5517 247 88
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856.593 205 73
856.5971 170 60
856.6013 214 76
856.6053 106 38
856.6095 66 23
856.6136 91 32
856.6177 128 45
856.6219 88 31
856.626 35 12
856.6301 35 12
857.4893 20 7
857.5306 20 7
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857.5513 41 15
857.5554 31 11
857.5596 20 7
857.5844 20 7
857.5927 20 7
//
