MassBank Record: WA001498



 Ritonavir; LC-ESI-Q; MS; POS; 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001498
RECORD_TITLE: Ritonavir; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Ritonavir CH$COMPOUND_CLASS: N/A CH$FORMULA: C37H48N6O5S2 CH$EXACT_MASS: 720.31276 CH$SMILES: c(c1)cc(CC(NC(=O)C(C(C)C)NC(=O)N(Cc(n4)csc4C(C)C)C)CC(C(NC(=O)OCc(c3)scn3)Cc(c2)cccc2)O)cc1 CH$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$LINK: CAS 162990-01-4
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 18.110 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0007-0920000000-d1c417b25448a23211dd PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 105 12 12 112 24 24 115 12 12 117 39 39 120 24 24 129 16 16 131 8 8 140 999 999 141 71 71 142 51 51 143 8 8 146 12 12 158 8 8 169 12 12 171 380 380 172 31 31 173 16 16 181 219 219 182 20 20 183 8 8 197 611 611 198 51 51 199 27 27 211 8 8 217 8 8 250 74 74 251 8 8 266 8 8 268 313 313 269 31 31 270 12 12 285 12 12 296 106 106 297 12 12 347 24 24 348 8 8 365 8 8 426 31 31 427 8 8 573 8 8 580 8 8 721 16 16 722 8 8 743 51 51 744 20 20 745 8 8 759 12 12 //