MassBank Record: AU166411

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Norbuprenorphine; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU166411
RECORD_TITLE: Norbuprenorphine; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1664

CH$NAME: Norbuprenorphine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C25H35NO4 CH$EXACT_MASS: 413.2566086 CH$SMILES: C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3Cc6c5c(c(cc6)O)O4)OC)(C(C)(C)C)O CH$IUPAC: InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1 CH$LINK: CAS 78715-23-8 CH$LINK: PUBCHEM CID:114976 CH$LINK: INCHIKEY YOYLLRBMGQRFTN-IOMBULRVSA-N CH$LINK: CHEMSPIDER 102911 CH$LINK: COMPTOX DTXSID60891436
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Water AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.244 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 328.1551 MS$FOCUSED_ION: PRECURSOR_M/Z 414.2639 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-03ki-0691100000-c4bd0578be49683c4f20 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.0431 C7H7O2+ 1 123.0441 -8.03 123.114 C9H15+ 1 123.1168 -23.08 135.0814 C9H11O+ 1 135.0804 7.2 137.0962 C9H13O+ 1 137.0961 1.12 143.0485 C10H7O+ 1 143.0491 -4.37 145.0649 C10H9O+ 1 145.0648 0.51 147.0445 C9H7O2+ 1 147.0441 3.03 149.0955 C10H13O+ 1 149.0961 -3.9 151.1108 C10H15O+ 1 151.1117 -6.45 159.0804 C11H11O+ 1 159.0804 -0.31 161.0599 C10H9O2+ 1 161.0597 1.36 162.0541 C9H8NO2+ 1 162.055 -5.56 162.0917 C10H12NO+ 2 162.0913 2.22 165.0692 C13H9+ 1 165.0699 -4.1 169.0649 C12H9O+ 1 169.0648 0.9 173.0585 C11H9O2+ 1 173.0597 -6.99 174.0919 C11H12NO+ 2 174.0913 3.33 175.0734 C11H11O2+ 1 175.0754 -11.06 176.071 C10H10NO2+ 1 176.0706 2.51 179.0846 C14H11+ 1 179.0855 -5.19 181.0622 C13H9O+ 1 181.0648 -14.31 184.0511 C12H8O2+ 1 184.0519 -4.33 185.0566 C12H9O2+ 1 185.0597 -16.67 187.0746 C12H11O2+ 1 187.0754 -3.89 189.0776 C11H11NO2+ 1 189.0784 -4.46 190.0857 C11H12NO2+ 1 190.0863 -2.88 191.069 C11H11O3+ 2 191.0703 -6.79 191.0855 C15H11+ 1 191.0855 -0.39 193.0648 C14H9O+ 1 193.0648 0.08 193.1055 C11H15NO2+ 2 193.1097 -21.75 195.0794 C14H11O+ 1 195.0804 -5.52 197.0572 C13H9O2+ 1 197.0597 -12.74 197.0943 C14H13O+ 1 197.0961 -8.85 198.0669 C13H10O2+ 1 198.0675 -2.95 199.075 C13H11O2+ 1 199.0754 -1.72 202.0839 C12H12NO2+ 1 202.0863 -11.42 204.0917 C16H12+ 1 204.0934 -8.17 205.1569 C14H21O+ 1 205.1587 -8.57 207.0798 C15H11O+ 1 207.0804 -3.01 209.0978 C15H13O+ 1 209.0961 8.23 211.0747 C14H11O2+ 1 211.0754 -3.33 212.08 C14H12O2+ 1 212.0832 -14.86 213.0903 C14H13O2+ 1 213.091 -3.13 217.1038 C17H13+ 1 217.1012 11.87 219.0779 C16H11O+ 1 219.0804 -11.56 221.0958 C16H13O+ 1 221.0961 -1.24 223.0753 C15H11O2+ 1 223.0754 -0.32 223.11 C16H15O+ 1 223.1117 -7.88 224.0782 C15H12O2+ 1 224.0832 -22.18 225.0573 C17H7N+ 2 225.0573 0.2 225.0902 C15H13O2+ 1 225.091 -3.58 227.0706 C14H11O3+ 2 227.0703 1.33 233.0953 C17H13O+ 1 233.0961 -3.58 235.0736 C16H11O2+ 1 235.0754 -7.67 235.1136 C17H15O+ 1 235.1117 7.94 237.0914 C16H13O2+ 1 237.091 1.75 238.0973 C16H14O2+ 1 238.0988 -6.54 239.1062 C16H15O2+ 1 239.1067 -1.71 240.0789 C15H12O3+ 2 240.0781 3.38 241.0857 C15H13O3+ 2 241.0859 -0.74 241.1209 C16H17O2+ 1 241.1223 -5.84 242.0909 C15H14O3+ 2 242.0937 -11.62 242.1243 C16H18O2+ 1 242.1301 -24.21 243.1021 C15H15O3+ 2 243.1016 2.14 244.1066 C15H16O3+ 2 244.1094 -11.55 245.0963 C18H13O+ 1 245.0961 0.82 247.1116 C18H15O+ 1 247.1117 -0.71 249.0889 C17H13O2+ 1 249.091 -8.47 251.1051 C17H15O2+ 1 251.1067 -6.06 252.102 C16H14NO2+ 1 252.1019 0.33 253.1219 C17H17O2+ 1 253.1223 -1.52 255.1013 C16H15O3+ 2 255.1016 -1.05 261.1245 C19H17O+ 1 261.1274 -10.98 263.1074 C18H15O2+ 1 263.1067 2.88 264.1122 C18H16O2+ 1 264.1145 -8.55 265.1244 C18H17O2+ 2 265.1223 7.78 266.1254 C18H18O2+ 1 266.1301 -17.8 267.0995 C17H15O3+ 2 267.1016 -7.58 269.1157 C17H17O3+ 2 269.1172 -5.51 279.1372 C19H19O2+ 1 279.138 -2.87 280.1361 C18H18NO2+ 1 280.1332 10.17 281.1172 C18H17O3+ 2 281.1172 -0.23 281.1545 C19H21O2+ 1 281.1536 3.27 282.1432 C22H18+ 2 282.1403 10.41 283.1301 C18H19O3+ 2 283.1329 -9.8 295.1331 C19H19O3+ 2 295.1329 0.9 297.1499 C22H19N+ 2 297.1512 -4.4 308.1705 C20H22NO2+ 2 308.1645 19.58 311.1671 C23H21N+ 2 311.1669 0.74 312.1591 C19H22NO3+ 1 312.1594 -0.94 321.1839 C22H25O2+ 1 321.1849 -3 326.1769 C20H24NO3+ 1 326.1751 5.49 340.1895 C21H26NO3+ 2 340.1907 -3.47 342.1734 C20H24NO4+ 1 342.17 9.85 364.2251 C24H30NO2+ 1 364.2271 -5.63 396.2534 C25H34NO3+ 1 396.2533 0.2 414.2614 C25H36NO4+ 1 414.2639 -6.08 415.2727 C24[13]CH36NO4+ 1 415.2678 11.93 PK$NUM_PEAK: 98 PK$PEAK: m/z int. rel.int. 123.0431 376 117 123.114 416 129 135.0814 488 152 137.0962 536 167 143.0485 348 108 145.0649 432 134 147.0445 324 101 149.0955 400 124 151.1108 312 97 159.0804 364 113 161.0599 568 177 162.0541 352 109 162.0917 324 101 165.0692 620 193 169.0649 348 108 173.0585 1484 463 174.0919 384 119 175.0734 528 164 176.071 332 103 179.0846 320 99 181.0622 652 203 184.0511 1132 353 185.0566 652 203 187.0746 2724 850 189.0776 372 116 190.0857 940 293 191.069 628 196 191.0855 528 164 193.0648 844 263 193.1055 328 102 195.0794 780 243 197.0572 444 138 197.0943 544 169 198.0669 348 108 199.075 1348 420 202.0839 440 137 204.0917 356 111 205.1569 380 118 207.0798 368 114 209.0978 528 164 211.0747 2036 635 212.08 492 153 213.0903 728 227 217.1038 312 97 219.0779 412 128 221.0958 752 234 223.0753 1472 459 223.11 336 104 224.0782 632 197 225.0573 352 109 225.0902 1256 392 227.0706 492 153 233.0953 324 101 235.0736 664 207 235.1136 316 98 237.0914 1180 368 238.0973 464 144 239.1062 1020 318 240.0789 400 124 241.0857 848 264 241.1209 604 188 242.0909 536 167 242.1243 312 97 243.1021 864 269 244.1066 392 122 245.0963 652 203 247.1116 580 181 249.0889 364 113 251.1051 772 241 252.102 304 94 253.1219 416 129 255.1013 788 246 261.1245 344 107 263.1074 696 217 264.1122 312 97 265.1244 1004 313 266.1254 612 191 267.0995 996 310 269.1157 444 138 279.1372 688 214 280.1361 408 127 281.1172 460 143 281.1545 388 121 282.1432 364 113 283.1301 432 134 295.1331 328 102 297.1499 424 132 308.1705 312 97 311.1671 508 158 312.1591 508 158 321.1839 440 137 326.1769 564 176 340.1895 576 179 342.1734 596 186 364.2251 456 142 396.2534 712 222 414.2614 3200 999 415.2727 632 197 //