ACCESSION: MSBNK-Athens_Univ-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
//
