ACCESSION: MSBNK-Athens_Univ-AU217911
RECORD_TITLE: Darunavir; LC-ESI-QTOF; MS2; HILIC; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 1.515 min
AC$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$SPLASH: splash10-0a4i-0920000000-c2c5650672fb693c453b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0817 C2H16O3S+ 4 120.0815 1.72
127.1215 C4H17NO3+ 3 127.1203 9.57
129.0708 C10H9+ 3 129.0699 7.44
146.0971 C4H18O3S+ 5 146.0971 -0.35
149.018 C7H5N2S+ 2 149.0168 8.05
156.0118 C6H6NO2S+ 4 156.0114 2.72
157.0147 C5[13]CH6NO2S+ 1 157.0153 -3.95
158.0081 C6H6NO2[34]S+ 1 158.0077 2.29
158.0978 C5H18O3S+ 4 158.0971 4.33
164.1073 C10H14NO+ 5 164.107 1.63
200.1429 C6H22N3O2S+ 8 200.1427 0.93
201.1497 C6H23N3O2S+ 8 201.1505 -3.98
202.1592 C14H20N+ 8 202.159 0.61
203.1657 C6H25N3O2S+ 8 203.1662 -2.63
208.0987 C14H12N2+ 7 208.0995 -4.04
220.1689 C6H26N3O3S+ 7 220.1689 -0.3
237.1987 C11H29N2OS+ 7 237.1995 -3.35
241.1047 C16H17S+ 10 241.1045 0.57
263.1783 C12H27N2O2S+ 10 263.1788 -1.8
320.263 C17H38NO2S+ 7 320.2618 3.68
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
120.0817 1544 85
127.1215 444 24
129.0708 1232 68
146.0971 1284 71
149.018 324 17
156.0118 18052 999
157.0147 1676 92
158.0081 896 49
158.0978 376 20
164.1073 608 33
200.1429 628 34
201.1497 376 20
202.1592 2232 123
203.1657 332 18
208.0987 396 21
220.1689 736 40
237.1987 620 34
241.1047 556 30
263.1783 300 16
320.263 360 19
//
