ACCESSION: MSBNK-Athens_Univ-AU219201
RECORD_TITLE: Ritonavir; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.22
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 2192
CH$NAME: Ritonavir
CH$NAME: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C37H48N6O5S2
CH$EXACT_MASS: 720.3127606
CH$SMILES: CC(C)c1nc(cs1)CN(C)/C(=N\[C@@H](C(C)C)/C(=N\[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)/N=C(\O)/OCc4cncs4)O)/O)/O
CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
CH$LINK: CAS
155213-67-5
CH$LINK: CHEBI
45409
CH$LINK: KEGG
D00427
CH$LINK: PUBCHEM
CID:392622
CH$LINK: INCHIKEY
NCDNCNXCDXHOMX-XGKFQTDJSA-N
CH$LINK: CHEMSPIDER
347980
CH$LINK: COMPTOX
DTXSID1048627
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 11.000 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$FOCUSED_ION: BASE_PEAK 721.3232
MS$FOCUSED_ION: PRECURSOR_M/Z 721.32
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: splash10-00di-0010000900-7a4f567a8f9dffa61ed1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
171.0953 C8H15N2S+ 9 171.095 1.72
197.0761 C4H15N5S2+ 12 197.0763 -1.22
268.1486 C7H28N2O4S2+ 17 268.1485 0.22
296.1446 C9H24N6OS2+ 22 296.1448 -0.65
297.1471 C8[13]CH24N6OS2+ 1 297.1487 -5.32
426.1871 C26H26N4S+ 29 426.1873 -0.49
427.1907 C25[13]CH26N4S+ 1 427.1912 -1.21
721.3256 C37H49N6O5S2+ 1 721.32 7.66
722.3284 C36[13]CH49N6O5S2+ 1 722.3239 6.2
723.3269 C37H49N6O5S[34]S+ 1 723.3164 14.49
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
171.0953 8112 18
197.0761 2228 5
268.1486 7864 17
296.1446 85088 193
297.1471 12572 28
426.1871 23744 53
427.1907 6820 15
721.3256 439340 999
722.3284 175508 399
723.3269 58368 132
//
