ACCESSION: MSBNK-Athens_Univ-AU217904
RECORD_TITLE: Darunavir; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 548.2467
MS$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-0941000000-5e0dbe51025009642b33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0806 C8H10N+ 4 120.0808 -1.63
129.0699 C10H9+ 2 129.0699 0.12
146.0979 C4H18O3S+ 4 146.0971 5.34
156.0124 C6H6NO2S+ 3 156.0114 6.55
157.0172 C3H9O5S+ 4 157.0165 4.22
158.0079 C5H4NO5+ 5 158.0084 -2.92
158.0979 C5H18O3S+ 4 158.0971 4.98
164.1092 C7H18NOS+ 5 164.1104 -6.97
200.1452 C2H22N3O7+ 7 200.1452 -0.31
201.1519 C8H25O3S+ 8 201.1519 0.09
202.1602 C8H26O3S+ 8 202.1597 2.35
203.1671 C14H21N+ 8 203.1669 1.33
218.1549 C8H26O4S+ 8 218.1546 1.38
218.1769 C14H22N2+ 7 218.1778 -3.71
220.1693 C14H22NO+ 7 220.1696 -1.24
237.1983 C11H29N2OS+ 7 237.1995 -5.15
241.1024 C7H17N2O7+ 9 241.103 -2.72
242.1068 C8H20NO5S+ 8 242.1057 4.71
243.1021 C15H15O3+ 9 243.1016 2.33
245.1667 C9H27NO4S+ 7 245.1655 4.93
392.2017 C22H32O4S+ 10 392.2016 0.26
393.2052 C17H33N2O6S+ 11 393.2054 -0.43
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
120.0806 880 49
129.0699 952 53
146.0979 932 52
156.0124 17720 999
157.0172 876 49
158.0079 828 46
158.0979 340 19
164.1092 780 43
200.1452 952 53
201.1519 616 34
202.1602 2296 129
203.1671 428 24
218.1549 468 26
218.1769 324 18
220.1693 420 23
237.1983 948 53
241.1024 4248 239
242.1068 564 31
243.1021 372 20
245.1667 328 18
392.2017 2352 132
393.2052 472 26
//