ACCESSION: MSBNK-Athens_Univ-AU217905
RECORD_TITLE: Darunavir; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.158 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$FOCUSED_ION: BASE_PEAK 548.2466
MS$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: splash10-0a4i-0910000000-2411514d55bfa3c4e81f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0814 C2H16O3S+ 4 120.0815 -0.78
127.1231 C7H15N2+ 3 127.123 1.3
128.0624 C10H8+ 3 128.0621 2.81
129.0708 C10H9+ 3 129.0699 6.98
131.0859 C10H11+ 3 131.0855 2.77
146.0981 C4H18O3S+ 4 146.0971 6.49
156.0122 C6H6NO2S+ 3 156.0114 5.49
157.0153 CH7N3O4S+ 6 157.0152 0.81
158.0072 C5H4NO5+ 4 158.0084 -7.38
164.1075 C4H20O4S+ 5 164.1077 -0.87
200.1426 C6H22N3O2S+ 8 200.1427 -0.8
202.161 C2H24N3O7+ 7 202.1609 0.48
203.1618 C9H21N3O2+ 6 203.1628 -5.27
220.1695 C14H22NO+ 7 220.1696 -0.54
237.1976 C8H31NO4S+ 7 237.1968 3.39
241.1038 C16H17S+ 10 241.1045 -3.06
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
120.0814 1012 71
127.1231 400 28
128.0624 320 22
129.0708 1592 112
131.0859 552 39
146.0981 728 51
156.0122 14076 999
157.0153 1328 94
158.0072 724 51
164.1075 304 21
200.1426 308 21
202.161 1328 94
203.1618 328 23
220.1695 376 26
237.1976 576 40
241.1038 476 33
//
