ACCESSION: MSBNK-Athens_Univ-AU219209
RECORD_TITLE: Ritonavir; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 30 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$SPLASH: splash10-00kb-0190000000-c0a983d6dc8179ac898a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
140.0533 CH16O3S2+ 7 140.0535 -1.58
171.0957 C2H21NO3S2+ 9 171.0957 -0.26
173.0912 C8H15N2[34]S+ 1 173.0914 -1
197.0752 C3H11N5O5+ 12 197.0755 -1.16
250.1598 C12H26O3S+ 18 250.1597 0.5
268.1496 C8H24N6S2+ 19 268.1498 -0.89
269.1522 C7[13]CH24N6S2+ 1 269.1537 -5.89
296.1447 C9H24N6OS2+ 22 296.1448 -0.25
297.1476 C8[13]CH24N6OS2+ 1 297.1487 -3.71
311.1783 C8H31N4O4S2+ 20 311.1781 0.42
382.1962 C24H30O2S+ 25 382.1961 0.32
426.1877 C20H32N3O3S2+ 29 426.188 -0.66
427.1905 C28H27O4+ 30 427.1904 0.18
428.1883 C27[13]CH27O4+ 1 428.1943 -14.1
507.2458 C25H39N4O3S2+ 36 507.2458 0.07
508.2502 C24[13]CH39N4O3S2+ 1 508.2497 0.96
533.2243 C32H31N5OS+ 31 533.2244 -0.23
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
140.0533 52424 49
171.0957 274588 259
173.0912 7956 7
197.0752 108524 102
250.1598 5856 5
268.1496 853964 805
269.1522 96880 91
296.1447 1058720 999
297.1476 125700 118
311.1783 5608 5
382.1962 7916 7
426.1877 156920 148
427.1905 38208 36
428.1883 9088 8
507.2458 19688 18
508.2502 6772 6
533.2243 6144 5
//
