MassBank Record: AU219210



 Ritonavir; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU219210
RECORD_TITLE: Ritonavir; LC-ESI-QTOF; MS2; HILIC; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 1.616 min AC$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 151.0341 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$SPLASH: splash10-014j-0790000000-7b7bc9c19f12f92d34d6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 140.0537 CH16O3S2+ 7 140.0535 0.88 142.0491 C7H10N[34]S+ 1 142.0492 -0.92 169.0803 C2H19NO3S2+ 8 169.0801 1.02 171.0962 C2H13N5O4+ 9 171.0962 -0.23 197.0758 C3H11N5O5+ 12 197.0755 1.83 250.1605 C5H26N6OS2+ 18 250.1604 0.4 268.1502 C8H24N6S2+ 19 268.1498 1.2 270.1467 C8H24N6S[34]S+ 1 270.1462 2.01 296.1452 C9H24N6OS2+ 21 296.1448 1.45 297.1478 C8[13]CH24N6OS2+ 1 297.1487 -2.79 311.1773 C14H25N5OS+ 20 311.1774 -0.51 347.1601 C18H23N2O5+ 24 347.1601 -0.09 365.1707 C17H27N5S2+ 25 365.1702 1.17 382.1987 C13H30N6O5S+ 26 382.1993 -1.43 408.1761 C18H28N6OS2+ 28 408.1761 0.01 426.1883 C28H28NOS+ 28 426.1886 -0.72 427.1907 C27[13]CH28NOS+ 1 427.1925 -4.25 507.2464 C33H35N2OS+ 36 507.2465 -0.05 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 140.0537 139244 150 142.0491 4732 5 169.0803 7320 7 171.0962 329820 356 197.0758 468468 505 250.1605 22476 24 268.1502 925292 999 270.1467 25792 27 296.1452 175768 189 297.1478 27268 29 311.1773 9788 10 347.1601 9572 10 365.1707 15312 16 382.1987 11156 12 408.1761 6380 6 426.1883 40464 43 427.1907 10652 11 507.2464 7384 7 //

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