MassBank Record: WA001500



 Ritonavir; LC-ESI-Q; MS; POS; 60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001500
RECORD_TITLE: Ritonavir; LC-ESI-Q; MS; POS; 60 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 CH$LINK: COMPTOX DTXSID1048627
AC$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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-01ba-0490100100-537af39595adabd294c9 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 120 8 8 140 98 98 169 8 8 171 580 580 172 35 35 173 24 24 181 31 31 197 274 274 198 24 24 199 12 12 250 24 24 268 999 999 269 102 102 270 43 43 285 12 12 296 717 717 297 90 90 298 35 35 311 12 12 365 12 12 382 16 16 408 8 8 426 212 212 427 47 47 428 12 12 507 31 31 508 8 8 533 12 12 580 39 39 581 12 12 721 157 157 722 67 67 723 27 27 724 8 8 743 55 55 744 16 16 745 8 8 759 16 16 //

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