ACCESSION: MSBNK-Athens_Univ-AU219205
RECORD_TITLE: Ritonavir; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.950 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$FOCUSED_ION: BASE_PEAK 721.3228
MS$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$SPLASH: splash10-0005-0920000000-0367e51df17157eac0c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0531 C7H10NS+ 6 140.0528 2.09
  141.056 C6[13]CH10NS+ 1 141.0567 -5.16
  169.0795 C8H13N2S+ 10 169.0794 0.91
  171.0955 C2H21NO3S2+ 9 171.0957 -1.17
  173.0909 C8H15N2[34]S+ 1 173.0914 -2.87
  197.0752 C3H19NO4S2+ 12 197.075 1.14
  211.1267 C5H25NO3S2+ 13 211.127 -1.61
  250.16 C12H26O3S+ 18 250.1597 1.12
  251.163 C11[13]CH26O3S+ 1 251.1636 -2.35
  266.1547 C12H26O4S+ 20 266.1546 0.18
  268.1492 C15H24O2S+ 19 268.1492 0.22
  269.1519 C6[13]CH28N2O4S2+ 1 269.1524 -1.84
  296.144 C16H24O3S+ 22 296.1441 -0.37
  311.1762 C13H29NO5S+ 20 311.1761 0.27
  347.1596 C18H23N2O5+ 25 347.1601 -1.71
  365.1693 C16H23N5O5+ 25 365.1694 -0.12
  382.1957 C16H26N6O5+ 25 382.1959 -0.57
  426.1872 C26H26N4S+ 30 426.1873 -0.23
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  140.0531 484380 500
  141.056 29900 30
  169.0795 8984 9
  171.0955 398252 411
  173.0909 11308 11
  197.0752 967260 999
  211.1267 5952 6
  250.16 45776 47
  251.163 8572 8
  266.1547 5468 5
  268.1492 434836 449
  269.1519 54268 56
  296.144 19680 20
  311.1762 5244 5
  347.1596 19404 20
  365.1693 12192 12
  382.1957 5792 5
  426.1872 7140 7
//