ACCESSION: MSBNK-Athens_Univ-AU219203
RECORD_TITLE: Ritonavir; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 721.3219
MS$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: splash10-00kb-0290000000-ee1153383c120b228b31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
140.0528 C7H10NS+ 7 140.0528 -0.19
171.0953 C8H15N2S+ 10 171.095 1.47
172.0983 C7[13]CH15N2S+ 1 172.0989 -3.95
197.075 C3H19NO4S2+ 13 197.075 0.07
250.1588 C18H20N+ 18 250.159 -0.83
268.1489 C7H20N6O5+ 17 268.149 -0.23
269.1521 C7[13]CH24N6S2+ 1 269.1537 -6
296.1441 C16H24O3S+ 21 296.1441 0.13
297.147 C15[13]CH24O3S+ 1 297.148 -3.28
311.1758 C13H29NO5S+ 20 311.1761 -1.02
382.1963 C24H30O2S+ 25 382.1961 0.5
426.1865 C18H30N6O2S2+ 30 426.1866 -0.17
427.1892 C26H25N3O3+ 30 427.189 0.47
428.1878 C25[13]CH25N3O3+ 1 428.1929 -11.9
507.2444 C30H37NO4S+ 36 507.2438 1.29
508.2475 C29[13]CH37NO4S+ 1 508.2477 -0.27
533.2229 C31H35NO5S+ 31 533.223 -0.33
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
140.0528 58504 55
171.0953 298720 284
172.0983 21336 20
197.075 113540 107
250.1588 6144 5
268.1489 834084 793
269.1521 95876 91
296.1441 1050348 999
297.147 138532 131
311.1758 5736 5
382.1963 7848 7
426.1865 161564 153
427.1892 47012 44
428.1878 8936 8
507.2444 20864 19
508.2475 6436 6
533.2229 6040 5
//
