MassBank Record: MSBNK-RIKEN_IMS-LQA00207
ACCESSION: MSBNK-RIKEN_IMS-LQA00207
RECORD_TITLE: PE(16:1e/10-HDoHE); 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$NAME: PE(16:1e/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H74NO8P
CH$EXACT_MASS: 763.515202
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-24-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-23-22-26-30-34-41(45)33-29-25-21-19-14-12-10-8-6-4-2/h6,8,12,14,21,23,25-27,29-30,32-33,37,41-42,45H,3-5,7,9-11,13,15-20,22,24,28,31,34-36,38-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,25-21-,27-23-,30-26-,33-29+,37-32-
CH$LINK: INCHIKEY
BDOYCCTVTPWYRE-GVCVQWOCSA-N
CH$LINK: PUBCHEM
CID:134720547
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 762.5079288
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0323300900-36530cb6e7ec8470c117
PK$NUM_PEAK: 549
PK$PEAK: m/z int. rel.int.
78.95635 51 17
78.9576 61 21
78.95886 61 21
78.96011 71 24
78.96136 20 7
78.96262 71 24
78.96387 71 24
78.96512 41 14
91.06016 20 7
93.06921 20 7
93.07057 20 7
93.07602 20 7
93.07874 20 7
95.05066 20 7
107.0912 31 10
109.098 20 7
109.0995 20 7
109.1054 20 7
109.1143 20 7
119.0817 20 7
119.0863 20 7
119.0878 20 7
121.0653 20 7
121.07 20 7
121.0715 31 10
121.1041 31 10
133.0979 20 7
133.1012 31 10
133.1045 31 10
133.1077 20 7
135.0749 41 14
135.0815 31 10
135.0847 20 7
135.0864 20 7
135.1142 31 10
135.1159 51 17
135.1175 20 7
135.1192 20 7
135.1208 20 7
135.1257 31 10
137.0912 31 10
137.0928 41 14
137.0945 51 17
137.0961 61 21
137.0978 82 28
137.0994 31 10
137.1011 51 17
140.0025 20 7
140.0042 20 7
140.0058 41 14
140.0075 92 31
140.0092 71 24
140.0109 31 10
140.0125 102 35
140.0142 61 21
140.0159 31 10
140.0175 61 21
140.0192 31 10
140.0209 20 7
140.0259 20 7
143.0946 20 7
145.1034 20 7
149.1302 41 14
149.1319 20 7
149.1336 20 7
149.1388 20 7
151.1113 20 7
152.6258 22 7
152.9974 22 7
153.0008 21 7
153.0026 21 7
153.0724 11 4
153.0742 11 4
153.0759 11 4
153.0777 33 11
153.0794 66 22
153.0811 200 68
153.0829 233 79
153.0846 257 87
153.0864 450 152
153.0881 630 213
153.0899 699 237
153.0916 758 257
153.0934 815 276
153.0951 689 233
153.0968 588 199
153.0986 351 119
153.1003 284 96
153.1021 158 54
153.1038 124 42
153.1056 34 12
153.1073 46 16
153.1091 68 23
153.1108 12 4
153.116 12 4
153.1405 11 4
153.6578 11 4
153.8415 12 4
154.1146 11 4
158.1076 20 7
159.1133 21 7
159.6281 21 7
160.6297 20 7
160.8444 21 7
161.1201 42 14
161.1219 73 25
161.1237 61 21
161.1255 105 36
161.1273 167 57
161.1291 178 60
161.1308 147 50
161.1326 251 85
161.1344 189 64
161.1362 252 85
161.138 199 67
161.1398 73 25
161.1416 74 25
161.1434 52 18
161.1452 32 11
161.147 11 4
161.1488 32 11
161.1953 11 4
163.0728 41 14
163.0746 41 14
163.0764 31 10
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163.08 20 7
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175.1386 20 7
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179.0365 20 7
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180.55 21 7
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181.0756 42 14
181.0775 62 21
181.0794 219 74
181.0813 198 67
181.0832 292 99
181.0851 377 128
181.087 366 124
181.0889 239 81
181.0908 344 116
181.0927 281 95
181.0946 116 39
181.0965 93 31
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181.1003 62 21
181.1022 21 7
181.104 32 11
181.106 21 7
181.1078 31 10
181.1116 11 4
189.1183 20 7
189.1203 51 17
189.1222 41 14
189.1242 31 10
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189.1319 20 7
189.1339 20 7
189.1377 20 7
189.1591 31 10
189.161 31 10
189.163 20 7
189.1649 20 7
189.1669 20 7
189.1707 31 10
190.1248 31 10
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190.1287 41 14
190.1306 92 31
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190.1365 143 48
190.1384 102 35
190.1404 92 31
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190.1442 20 7
191.1417 20 7
191.1456 20 7
196.0239 61 21
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196.0279 31 10
196.0299 82 28
196.0318 133 45
196.0338 112 38
196.0358 122 41
196.0378 143 48
196.0397 133 45
196.0417 112 38
196.0437 71 24
196.0457 71 24
196.0476 82 28
196.0516 31 10
197.1377 20 7
198.1355 20 7
198.1474 31 10
201.1678 20 7
203.18 20 7
205.1497 20 7
227.1692 31 10
227.1713 41 14
227.1734 71 24
227.1756 102 35
227.1777 51 17
227.1798 71 24
227.182 112 38
227.1841 61 21
227.1862 143 48
227.1883 71 24
227.1905 61 21
227.1947 20 7
227.1969 20 7
227.2011 20 7
239.2257 20 7
239.2279 61 21
239.2301 51 17
239.2322 122 41
239.2344 51 17
239.2366 82 28
239.2388 51 17
239.241 71 24
239.2431 51 17
239.2453 61 21
239.2475 20 7
239.2497 20 7
239.2519 20 7
239.2541 41 14
244.181 20 7
247.1688 20 7
247.1732 20 7
253.1787 20 7
253.1989 20 7
253.2213 20 7
253.2348 20 7
254.208 20 7
255.2123 20 7
255.2281 20 7
255.2303 20 7
255.2348 31 10
271.2115 21 7
280.3329 21 7
280.3447 42 14
280.3636 21 7
280.4297 21 7
281.1674 21 7
281.1911 21 7
281.1982 62 21
281.2006 42 14
281.2029 94 32
281.2053 105 36
281.2076 43 15
281.21 128 43
281.2124 213 72
281.2148 246 83
281.2171 323 109
281.2195 484 164
281.2218 519 176
281.2242 649 220
281.2266 650 220
281.2289 694 235
281.2313 629 213
281.2337 531 180
281.2361 511 173
281.2384 326 110
281.2408 282 95
281.2431 217 73
281.2455 149 50
281.2479 65 22
281.2502 32 11
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305.1296 21 7
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317.1124 21 7
324.2274 21 7
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325.2037 189 64
325.2062 232 79
325.2088 274 93
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325.2164 400 135
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325.2215 378 128
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325.2291 188 64
325.2317 84 28
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325.2419 21 7
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331.6987 11 4
342.1617 21 7
342.1748 21 7
343 21 7
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343.2039 153 52
343.2065 255 86
343.2091 290 98
343.2117 279 94
343.2143 475 161
343.2169 645 218
343.2196 838 284
343.2222 914 310
343.2248 1217 412
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343.2326 927 314
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343.2431 525 178
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