ACCESSION: MSBNK-Athens_Univ-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
//
