ACCESSION: MSBNK-Athens_Univ-AU217901
RECORD_TITLE: Darunavir; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 8.146 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$FOCUSED_ION: BASE_PEAK 548.2477
MS$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: splash10-000g-0009760000-f730e27547a482694ebc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
392.2041 C25H30NOS+ 11 392.2043 -0.3
393.2076 C20H31N3O3S+ 10 393.2081 -1.27
394.2036 C19[13]CH31N3O3S+ 1 394.212 -21.12
418.1808 C25H26N2O4+ 11 418.1887 -18.98
418.1984 C19H32NO7S+ 12 418.1894 21.49
436.195 C26H30NO3S+ 8 436.1941 2.16
437.1985 C21H31N3O5S+ 7 437.1979 1.34
438.1986 C20[13]CH31N3O5S+ 1 438.2018 -7.3
439.2009 C22H33NO6S+ 7 439.2023 -3.25
504.2585 C26H38N3O5S+ 2 504.2527 11.64
548.248 C27H38N3O7S+ 1 548.2425 9.98
549.2519 C26[13]CH38N3O7S+ 1 549.2464 10.08
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
392.2041 24608 999
393.2076 6192 251
394.2036 1776 72
418.1808 700 28
418.1984 384 15
436.195 21048 854
437.1985 4944 200
438.1986 1264 51
439.2009 388 15
504.2585 1692 68
548.248 17164 696
549.2519 6476 262
//
