ACCESSION: MSBNK-Athens_Univ-AU219208
RECORD_TITLE: Ritonavir; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.615 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 151.0339
MS$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$SPLASH: splash10-0002-0090100100-f3775959a91f260c9e7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0535 CH16O3S2+ 7 140.0535 -0.49
  171.0958 C2H21NO3S2+ 9 171.0957 0.14
  197.0751 C3H19NO4S2+ 13 197.075 0.62
  268.1494 C15H24O2S+ 19 268.1492 0.97
  269.1524 C14[13]CH24O2S+ 1 269.1531 -2.51
  296.1448 C9H24N6OS2+ 22 296.1448 0.23
  297.1477 C8[13]CH24N6OS2+ 1 297.1487 -3.36
  426.1879 C20H32N3O3S2+ 28 426.188 -0.21
  427.1905 C28H27O4+ 29 427.1904 0.37
  428.188 C27[13]CH27O4+ 1 428.1943 -14.65
  551.2359 C26H39N4O5S2+ 31 551.2356 0.44
  721.3262 C37H49N6O5S2+ 1 721.32 8.59
  722.3295 C36[13]CH49N6O5S2+ 1 722.3239 7.73
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  140.0535 11232 10
  171.0958 104204 95
  197.0751 14612 13
  268.1494 98212 90
  269.1524 13332 12
  296.1448 1087412 999
  297.1477 132660 121
  426.1879 180244 165
  427.1905 39808 36
  428.188 8944 8
  551.2359 6492 5
  721.3262 120080 110
  722.3295 53740 49
//