MassBank Record: AU166404

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Norbuprenorphine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU166404
RECORD_TITLE: Norbuprenorphine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 6.291 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 150.1125 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$SPLASH: splash10-03di-0143900000-52c84cfc3c7de4f83891 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 137.0956 C9H13O+ 1 137.0961 -3.57 161.0598 C10H9O2+ 1 161.0597 0.77 187.0769 C12H11O2+ 1 187.0754 8.14 188.0801 C12H12O2+ 1 188.0832 -16.34 190.0869 C11H12NO2+ 1 190.0863 3.16 199.0755 C13H11O2+ 1 199.0754 0.67 209.0945 C15H13O+ 1 209.0961 -7.56 211.0783 C14H11O2+ 1 211.0754 13.97 213.0896 C14H13O2+ 1 213.091 -6.52 214.0876 C13H12NO2+ 1 214.0863 6.07 217.0867 C13H13O3+ 2 217.0859 3.4 223.0757 C15H11O2+ 1 223.0754 1.7 225.0917 C15H13O2+ 1 225.091 2.96 237.0933 C16H13O2+ 1 237.091 9.73 239.1056 C16H15O2+ 1 239.1067 -4.4 241.0882 C18H11N+ 2 241.0886 -1.73 243.1044 C18H13N+ 2 243.1043 0.51 251.1066 C17H15O2+ 1 251.1067 -0.17 265.1227 C18H17O2+ 1 265.1223 1.5 267.1041 C20H13N+ 2 267.1043 -0.66 269.1203 C20H15N+ 2 269.1199 1.61 283.1331 C18H19O3+ 2 283.1329 0.89 295.1365 C22H17N+ 2 295.1356 3.24 297.1521 C22H19N+ 2 297.1512 2.92 311.1696 C23H21N+ 2 311.1669 8.85 312.1645 C19H22NO3+ 2 312.1594 16.13 326.1797 C20H24NO3+ 2 326.1751 14.06 340.192 C21H26NO3+ 1 340.1907 3.83 341.1953 C21H27NO3+ 2 341.1985 -9.52 342.1688 C20H24NO4+ 2 342.17 -3.42 364.228 C24H30NO2+ 1 364.2271 2.37 382.2356 C24H32NO3+ 1 382.2377 -5.52 396.2533 C25H34NO3+ 1 396.2533 0.01 397.2609 C25H35NO3+ 1 397.2611 -0.52 414.2664 C25H36NO4+ 1 414.2639 6.12 415.2701 C24[13]CH36NO4+ 1 415.2678 5.67 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 137.0956 372 30 161.0598 320 25 187.0769 928 74 188.0801 328 26 190.0869 360 29 199.0755 376 30 209.0945 300 24 211.0783 608 49 213.0896 388 31 214.0876 324 26 217.0867 312 25 223.0757 472 38 225.0917 612 49 237.0933 624 50 239.1056 480 38 241.0882 412 33 243.1044 496 40 251.1066 460 37 265.1227 684 55 267.1041 468 37 269.1203 364 29 283.1331 548 44 295.1365 356 28 297.1521 540 43 311.1696 308 24 312.1645 680 54 326.1797 668 53 340.192 896 72 341.1953 360 29 342.1688 376 30 364.228 496 40 382.2356 408 32 396.2533 796 64 397.2609 412 33 414.2664 12364 999 415.2701 3288 265 //