ACCESSION: MSBNK-Athens_Univ-AU219204
RECORD_TITLE: Ritonavir; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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: KEGG
D00427
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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.009 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 721.3224
MS$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-0690000000-87c291839ac8126693a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
140.053 C7H10NS+ 7 140.0528 0.77
141.0557 C6[13]CH10NS+ 1 141.0567 -7.45
169.0793 C8H13N2S+ 10 169.0794 -0.29
171.0955 C2H21NO3S2+ 9 171.0957 -1.57
173.0913 C8H15N2[34]S+ 1 173.0914 -0.56
197.0752 C3H19NO4S2+ 13 197.075 0.84
250.1597 C12H26O3S+ 18 250.1597 0.05
251.1628 C11[13]CH26O3S+ 1 251.1636 -3.45
268.1491 C15H24O2S+ 19 268.1492 -0.21
269.1519 C14[13]CH24O2S+ 1 269.1531 -4.13
296.1442 C16H24O3S+ 21 296.1441 0.46
297.1468 C15[13]CH24O3S+ 1 297.148 -3.84
311.176 C13H29NO5S+ 20 311.1761 -0.45
347.1584 C16H29NO3S2+ 25 347.1583 0.23
365.1695 C16H23N5O5+ 24 365.1694 0.38
382.1965 C17H30N6S2+ 25 382.1968 -0.84
408.176 C18H28N6OS2+ 28 408.1761 -0.05
426.1866 C18H30N6O2S2+ 30 426.1866 -0.11
427.19 C17[13]CH30N6O2S2+ 1 427.1905 -1.24
489.2332 C30H35NO3S+ 34 489.2332 -0.04
507.2443 C30H37NO4S+ 35 507.2438 1.07
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
140.053 194440 175
141.0557 12296 11
169.0793 9504 8
171.0955 421092 379
173.0913 9984 8
197.0752 543532 489
250.1597 29032 26
251.1628 6120 5
268.1491 1108660 999
269.1519 141836 127
296.1442 217644 196
297.1468 33536 30
311.176 11852 10
347.1584 14188 12
365.1695 15744 14
382.1965 13868 12
408.176 8844 7
426.1866 53096 47
427.19 14088 12
489.2332 5548 4
507.2443 9156 8
//
