MassBank Record: WA001499



 Ritonavir; LC-ESI-Q; MS; POS; 75 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001499
RECORD_TITLE: Ritonavir; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (2007.08.01, 2011.05.06)
AUTHORS: , Nihon Waters K.K.
LICENSE: CC BY-NC

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$LINK: CAS 162990-01-4 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-XGKFQTDJSA-N
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: RETENTION_TIME 18.110 min AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00r2-0950000000-3a5be67ad53ba7375057 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 105 8 8 112 8 8 115 8 8 116 8 8 117 24 24 120 20 20 129 12 12 140 693 693 141 47 47 142 31 31 143 12 12 146 8 8 169 20 20 171 928 928 172 63 63 173 39 39 181 141 141 182 8 8 183 8 8 197 999 999 198 78 78 199 51 51 211 8 8 212 8 8 217 8 8 233 8 8 250 90 90 251 12 12 266 8 8 268 991 991 269 106 106 270 39 39 278 8 8 285 24 24 296 447 447 297 59 59 298 20 20 311 20 20 347 31 31 348 8 8 365 27 27 375 8 8 382 16 16 392 12 12 408 12 12 410 8 8 426 125 125 427 27 27 428 8 8 489 12 12 507 24 24 533 8 8 580 35 35 581 12 12 721 71 71 722 27 27 723 12 12 743 74 74 744 24 24 745 12 12 759 20 20 760 8 8 //