ACCESSION: MSBNK-Athens_Univ-AU219211
RECORD_TITLE: Ritonavir; LC-ESI-QTOF; MS2; HILIC; CE: 50 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 50 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 151.0337
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$SPLASH: splash10-0002-0920000000-6ae6670ad742633babb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
140.0534 CH16O3S2+ 7 140.0535 -0.7
142.0492 C7H10N[34]S+ 1 142.0492 -0.22
169.0798 C2H19NO3S2+ 9 169.0801 -1.53
171.0959 C2H21NO3S2+ 9 171.0957 0.85
173.0913 C2H21NO3S[34]S+ 1 173.0921 -4.42
197.0755 C3H11N5O5+ 12 197.0755 0.17
217.0799 C6H19NO3S2+ 14 217.0801 -0.94
250.1602 C5H26N6OS2+ 18 250.1604 -0.92
266.1549 C12H26O4S+ 19 266.1546 1.08
268.1496 C8H24N6S2+ 19 268.1498 -0.97
270.1463 C15H24O2[34]S+ 1 270.1455 2.9
296.1445 C9H24N6OS2+ 22 296.1448 -0.71
347.1599 C18H23N2O5+ 24 347.1601 -0.6
348.1613 C17[13]CH23N2O5+ 1 348.1641 -8.03
365.1707 C17H27N5S2+ 25 365.1702 1.18
382.1974 C17H30N6S2+ 25 382.1968 1.53
426.187 C26H26N4S+ 29 426.1873 -0.55
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
140.0534 447024 436
142.0492 12800 12
169.0798 7708 7
171.0959 353560 345
173.0913 10108 9
197.0755 1023344 999
217.0799 5916 5
250.1602 44952 43
266.1549 5280 5
268.1496 394224 384
270.1463 12660 12
296.1445 19052 18
347.1599 19580 19
348.1613 5444 5
365.1707 10836 10
382.1974 5420 5
426.187 6520 6
//
