ACCESSION: MSBNK-Athens_Univ-AU217903
RECORD_TITLE: Darunavir; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.164 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: splash10-0006-0469000000-716a2ae87ad9df6765fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.082 C2H16O3S+ 4 120.0815 4.32
129.0692 C2H13N2O2S+ 2 129.0692 0.17
146.0969 C4H18O3S+ 5 146.0971 -1.43
156.0123 C6H6NO2S+ 3 156.0114 6
157.0165 C3H9O5S+ 5 157.0165 -0.28
158.0086 C5H4NO5+ 4 158.0084 1.2
164.1086 C4H20O4S+ 4 164.1077 5.45
165.1099 C5H15N3O3+ 3 165.1108 -5.21
200.1453 C2H22N3O7+ 7 200.1452 0.27
201.154 C11H23NS+ 6 201.1546 -2.78
202.1606 C2H24N3O7+ 8 202.1609 -1.49
217.1739 C11H25N2S+ 6 217.1733 2.89
218.1569 C11H24NOS+ 5 218.1573 -1.94
219.188 C11H27N2S+ 6 219.1889 -4.51
220.1723 C11H26NOS+ 6 220.173 -2.95
237.1973 C8H31NO4S+ 7 237.1968 2.09
241.1025 C7H17N2O7+ 9 241.103 -2.27
243.099 C13H13N3O2+ 8 243.1002 -4.88
245.1665 C9H27NO4S+ 7 245.1655 3.9
246.1671 C9H26O7+ 9 246.1673 -0.64
263.1764 C9H29NO5S+ 9 263.1761 1.06
271.113 C15H17N3S+ 10 271.1138 -2.85
357.1653 C16H25N2O7+ 13 357.1656 -0.89
374.1941 C25H28NS+ 12 374.1937 1.13
375.1742 C21H27O6+ 12 375.1802 -16.02
375.1891 C24H25NO3+ 12 375.1829 16.46
376.1912 C18H32O6S+ 11 376.1914 -0.54
392.2037 C25H30NOS+ 12 392.2043 -1.32
393.2074 C20H31N3O3S+ 9 393.2081 -1.61
394.203 C19[13]CH31N3O3S+ 1 394.212 -22.63
418.1829 C26H28NO2S+ 11 418.1835 -1.61
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
120.082 432 28
129.0692 488 31
146.0969 572 37
156.0123 8220 537
157.0165 564 36
158.0086 404 26
164.1086 840 54
165.1099 328 21
200.1453 848 55
201.154 472 30
202.1606 1424 93
217.1739 360 23
218.1569 460 30
219.188 404 26
220.1723 584 38
237.1973 560 36
241.1025 8668 566
243.099 368 24
245.1665 1612 105
246.1671 364 23
263.1764 404 26
271.113 308 20
357.1653 600 39
374.1941 868 56
375.1742 444 29
375.1891 328 21
376.1912 344 22
392.2037 15284 999
393.2074 3684 240
394.203 1236 80
418.1829 380 24
//
