ACCESSION: MSBNK-Athens_Univ-AU217902
RECORD_TITLE: Darunavir; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.21
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 2179
CH$NAME: Darunavir
CH$NAME: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H37N3O7S
CH$EXACT_MASS: 547.2352215
CH$SMILES: CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N
CH$IUPAC: InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
CH$LINK: CAS
206361-99-1
CH$LINK: CHEBI
367163
CH$LINK: KEGG
D03656
CH$LINK: PUBCHEM
CID:213039
CH$LINK: INCHIKEY
CJBJHOAVZSMMDJ-HEXNFIEUSA-N
CH$LINK: CHEMSPIDER
184733
CH$LINK: COMPTOX
DTXSID0046779
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.161 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$FOCUSED_ION: BASE_PEAK 548.2471
MS$FOCUSED_ION: PRECURSOR_M/Z 548.2425
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: splash10-0006-0009000000-fcd18a6f4e9084f0f8f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
146.0944 C7H14O3+ 5 146.0937 4.78
156.0122 C6H6NO2S+ 3 156.0114 5.37
208.0987 C14H12N2+ 7 208.0995 -4.08
241.1021 C7H17N2O7+ 9 241.103 -3.78
242.1051 C14H14N2O2+ 8 242.105 0.45
245.1663 C9H27NO4S+ 7 245.1655 3.12
246.1717 C15H22N2O+ 8 246.1727 -3.74
261.1656 C8H25N2O7+ 10 261.1656 -0.23
357.1662 C16H25N2O7+ 11 357.1656 1.71
374.1962 C21H28NO5+ 12 374.1962 -0.03
375.1814 C16H29N3O5S+ 12 375.1822 -2.21
392.2046 C25H30NOS+ 11 392.2043 0.81
393.2077 C20H31N3O3S+ 10 393.2081 -1.05
394.2041 C19[13]CH31N3O3S+ 1 394.212 -20.03
418.182 C23H30O5S+ 11 418.1808 2.86
436.1948 C26H30NO3S+ 8 436.1941 1.73
437.2015 C26H31NO3S+ 7 437.2019 -0.85
504.2664 C26H38N3O7+ 1 504.2704 -7.89
548.2465 C27H38N3O7S+ 1 548.2425 7.35
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
146.0944 324 7
156.0122 1896 42
208.0987 300 6
241.1021 2252 50
242.1051 324 7
245.1663 1524 34
246.1717 380 8
261.1656 336 7
357.1662 328 7
374.1962 312 7
375.1814 396 8
392.2046 44128 999
393.2077 11964 270
394.2041 3260 73
418.182 880 19
436.1948 1760 39
437.2015 560 12
504.2664 640 14
548.2465 836 18
//
