ACCESSION: MSBNK-Athens_Univ-AU217908
RECORD_TITLE: Darunavir; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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: 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 ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.465 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 183.0793
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$SPLASH: splash10-0006-0009000000-c45a954e2c66f77efc2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
113.0601 C6H9O2+ 3 113.0597 3.41
156.0117 C6H6NO2S+ 4 156.0114 1.96
241.1015 C19H13+ 9 241.1012 1.27
245.1656 C9H27NO4S+ 8 245.1655 0.21
374.1904 C22H30O3S+ 13 374.191 -1.64
392.203 C25H30NOS+ 12 392.2043 -3.1
393.2051 C17H33N2O6S+ 11 393.2054 -0.67
394.2029 C18H34O7S+ 12 394.202 2.33
395.2018 C17[13]CH34O7S+ 1 395.2059 -10.42
418.182 C23H30O5S+ 11 418.1808 2.86
419.1838 C22[13]CH30O5S+ 1 419.1847 -2.29
436.1917 C23H32O6S+ 8 436.1914 0.75
437.1927 C22[13]CH32O6S+ 1 437.1953 -5.98
504.2553 C26H38N3O5S+ 1 504.2527 5.2
548.2463 C27H38N3O7S+ 1 548.2425 6.96
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
113.0601 976 5
156.0117 3212 17
241.1015 6952 37
245.1656 3796 20
374.1904 1408 7
392.203 182892 999
393.2051 40216 219
394.2029 9428 51
395.2018 1280 6
418.182 3748 20
419.1838 1132 6
436.1917 6368 34
437.1927 2088 11
504.2553 1944 10
548.2463 2576 14
//
