ACCESSION: MSBNK-Athens_Univ-AU219233
RECORD_TITLE: Ritonavir; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+Na]+
DATE: 2016.02.28
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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.009 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$FOCUSED_ION: BASE_PEAK 721.3224
MS$FOCUSED_ION: PRECURSOR_M/Z 743.302
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0006-0000030900-230486646ab78d56932c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  529.2263 C22H37N6O5S2+ 72 529.2261 0.35
  573.2175 C26H38N4NaO5S2+ 56 573.2176 -0.2
  574.2197 C33H35N4NaS2+ 60 574.2195 0.37
  575.2267 C32[13]CH35N4NaS2+ 1 575.2234 5.58
  628.3024 C37H46N3O2S2+ 28 628.3026 -0.29
  743.3068 C37H48N6NaO5S2+ 1 743.302 6.47
  744.3085 C36[13]CH48N6NaO5S2+ 1 744.3059 3.54
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  529.2263 524 31
  573.2175 6400 390
  574.2197 2428 148
  575.2267 852 52
  628.3024 368 22
  743.3068 16368 999
  744.3085 7456 455
//