MassBank Record: MSBNK-RIKEN_IMS-LQA00031
ACCESSION: MSBNK-RIKEN_IMS-LQA00031
RECORD_TITLE: PC(16:0/10-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$NAME: PC(16:0/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H80NO9P
CH$EXACT_MASS: 821.557067
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-10-12-14-16-18-19-20-22-24-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-26-25-28-32-36-43(48)35-31-27-23-21-17-15-13-11-9-7-2/h9,11,15,17,23,26-28,30-32,35,43-44,48H,6-8,10,12-14,16,18-22,24-25,29,33-34,36-42H2,1-5H3/b11-9-,17-15-,27-23-,30-26-,32-28-,35-31+
CH$LINK: INCHIKEY
QAXXGPBRPRSNGG-FOHCZQPKSA-N
CH$LINK: PUBCHEM
CID:134760104
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 880.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0a4i-0030000090-ff017a31c6652dbd897d
PK$NUM_PEAK: 437
PK$PEAK: m/z int. rel.int.
78.95638 20 7
78.96014 20 7
78.9614 20 7
133.1012 20 7
137.0896 20 7
137.1011 20 7
149.144 20 7
153.0812 31 10
153.0829 31 10
153.0847 31 10
153.0864 71 24
153.0881 143 48
153.0899 82 28
153.0916 133 45
153.0934 112 38
153.0951 102 34
153.0969 92 31
153.0986 31 10
153.1004 20 7
153.1039 41 14
155.0707 20 7
155.0725 31 10
155.0742 31 10
161.1255 31 10
161.1273 31 10
161.1309 71 24
161.1327 20 7
161.1345 61 21
161.138 20 7
161.1398 20 7
161.1416 20 7
163.0818 20 7
168.0361 20 7
168.038 41 14
168.0398 20 7
168.0416 51 17
168.0435 20 7
168.0471 51 17
181.0737 31 10
181.0775 20 7
181.0794 51 17
181.0813 31 10
181.0832 71 24
181.0851 82 28
181.087 51 17
181.0889 92 31
181.0908 51 17
181.0927 31 10
181.0946 41 14
181.0965 20 7
189.1319 20 7
189.163 20 7
189.1669 20 7
190.1345 20 7
190.1365 20 7
198.1394 20 7
224.0601 20 7
224.0623 20 7
224.0644 41 14
224.0665 31 10
224.0686 20 7
224.0707 82 28
224.0728 41 14
224.0749 31 10
224.077 20 7
224.0791 41 14
227.1734 20 7
227.1777 20 7
242.0689 20 7
242.0909 20 7
253.2146 20 7
254.4285 20 7
254.433 20 7
254.4352 20 7
254.4375 42 14
254.4397 41 14
255.1875 22 7
255.192 21 7
255.201 21 7
255.2055 45 15
255.2078 33 11
255.21 22 7
255.2123 146 49
255.2145 135 46
255.2168 326 110
255.2191 438 148
255.2213 751 253
255.2236 887 299
255.2258 1086 367
255.2281 1494 504
255.2303 1526 515
255.2326 1701 574
255.2348 1509 509
255.2371 1370 462
255.2393 1243 420
255.2416 666 225
255.2438 668 225
255.2461 424 143
255.2484 197 66
255.2506 196 66
255.2529 127 43
255.2551 58 20
255.2574 57 19
255.2596 23 8
255.2619 58 20
255.6092 12 4
255.8777 12 4
256.0718 20 7
256.2276 20 7
256.2321 31 10
256.2344 22 7
256.2367 31 10
256.2412 32 11
256.6547 12 4
279.2378 31 10
280.3423 21 7
281.21 20 7
281.2124 61 21
281.2147 113 38
281.2171 123 42
281.2195 92 31
281.2218 164 55
281.2242 153 52
281.2266 226 76
281.2289 184 62
281.2313 266 90
281.2337 112 38
281.236 72 24
281.2384 61 21
281.2408 72 24
281.2431 133 45
281.2455 82 28
281.2479 92 31
281.2502 61 21
281.2526 92 31
281.255 41 14
281.2573 51 17
281.2644 31 10
299.1869 20 7
299.2015 51 17
299.2064 20 7
299.2113 20 7
299.2137 41 14
299.2259 20 7
299.2332 31 10
299.2357 31 10
299.2381 20 7
299.2406 31 10
299.243 61 21
299.2503 31 10
317.1928 20 7
317.2003 61 21
317.2028 20 7
317.2054 51 17
317.2079 31 10
317.2104 20 7
317.2129 71 24
317.2154 71 24
317.2204 41 14
317.2229 51 17
325.1986 20 7
325.2011 31 10
325.2037 41 14
325.2062 82 28
325.2087 61 21
325.2113 71 24
325.2138 71 24
325.2164 71 24
325.2189 71 24
325.2215 61 21
325.224 62 21
325.2266 51 17
325.2291 41 14
325.2317 31 10
325.2342 51 17
342.1643 21 7
342.1721 31 10
342.1878 21 7
343.1986 31 10
343.2012 52 18
343.2039 42 14
343.2065 83 28
343.2091 96 32
343.2117 187 63
343.2143 188 63
343.2169 198 67
343.2195 397 134
343.2221 375 127
343.2248 315 106
343.2274 293 99
343.23 260 88
343.2326 314 106
343.2352 197 66
343.2378 239 81
343.2404 145 49
343.2431 93 31
343.2457 83 28
343.2483 82 28
343.2509 20 7
343.2587 31 10
344.2371 11 4
357.2215 20 7
391.2249 20 7
409.2472 20 7
419.2638 20 7
419.2696 20 7
447.0967 20 7
462.287 20 7
462.29 20 7
462.2931 51 17
462.2961 20 7
462.2991 41 14
462.3052 31 10
462.3173 20 7
479.2125 20 7
479.2217 41 14
479.2279 20 7
479.231 20 7
480.2787 31 10
480.2818 41 14
480.2849 31 10
480.288 41 14
480.291 102 34
480.2942 71 24
480.2972 51 17
480.3004 82 28
480.3034 112 38
480.3065 92 31
480.3096 71 24
480.3127 51 17
480.3158 122 41
480.3189 92 31
480.322 92 31
480.3251 61 21
480.3282 51 17
480.3313 31 10
480.3344 20 7
480.3375 31 10
488.3302 20 7
506.3184 20 7
506.3215 31 10
506.3247 20 7
506.3279 20 7
506.3406 20 7
506.3438 20 7
507.2458 20 7
550.2686 20 7
550.2818 41 14
550.2851 20 7
550.295 20 7
550.3016 20 7
550.3049 20 7
550.3116 20 7
550.3215 20 7
568.2665 31 10
568.28 41 14
568.2833 31 10
568.2867 20 7
568.2901 51 17
568.2935 61 21
568.2968 20 7
568.3002 82 28
568.3035 61 21
568.3069 102 34
568.3102 31 10
568.3136 61 21
568.317 61 21
568.3204 20 7
568.3237 31 10
568.3271 20 7
735.4202 51 17
735.4241 41 14
735.4317 61 21
735.4355 20 7
735.4394 51 17
735.4432 51 17
735.447 41 14
735.4509 31 10
735.4547 20 7
735.4585 71 24
735.4623 71 24
735.4661 92 31
735.47 31 10
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735.4814 71 24
735.4853 51 17
735.4929 20 7
735.5006 20 7
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761.4593 20 7
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761.471 20 7
761.4788 20 7
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803.9857 31 10
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804.0017 20 7
804.0057 20 7
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804.0217 20 7
804.0297 31 10
806.444 20 7
806.4481 20 7
806.4681 12 4
806.472 96 32
806.4761 98 33
806.4801 195 66
806.4841 224 76
806.4881 320 108
806.4921 606 205
806.4961 455 154
806.5001 631 213
806.5042 954 322
806.5081 1351 456
806.5121 1406 475
806.5162 1713 578
806.5201 1993 673
806.5242 2517 849
806.5282 2718 917
806.5322 2793 943
806.5362 2893 976
806.5402 2668 900
806.5442 2898 978
806.5482 2761 932
806.5522 2960 999
806.5562 2528 853
806.5602 2174 734
806.5642 1919 648
806.5682 1742 588
806.5723 1142 385
806.5762 753 254
806.5803 556 188
806.5843 535 181
806.5883 311 105
806.5923 295 100
806.5963 142 48
806.6003 166 56
806.6043 58 20
806.6083 70 24
806.6123 51 17
806.6163 13 4
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806.6844 13 4
807.0251 15 5
807.4982 20 7
807.5062 20 7
807.5102 20 7
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807.5182 51 17
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807.5303 96 32
807.5342 102 34
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807.5423 61 21
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807.5543 41 14
807.5583 41 14
807.5623 102 34
807.5663 31 10
807.5704 71 24
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880.5109 93 31
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880.5276 134 45
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880.536 93 31
880.5402 114 38
880.5444 84 28
880.5485 146 49
880.5527 198 67
880.5569 127 43
880.5611 219 74
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880.5695 295 100
880.5737 347 117
880.5779 284 96
880.582 325 110
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880.5904 178 60
880.5946 136 46
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880.6155 52 18
880.6198 93 31
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880.6365 20 7
881.5076 20 7
881.5621 20 7
//
