MassBank Record: WA001501



 Ritonavir; LC-ESI-Q; MS; POS; 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001501
RECORD_TITLE: Ritonavir; LC-ESI-Q; MS; POS; 45 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$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-006t-0190200300-8f22b1a532fdd7d970aa PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 140 20 20 171 219 219 172 16 16 173 8 8 181 8 8 197 24 24 250 8 8 268 262 262 269 24 24 270 12 12 285 12 12 296 999 999 297 133 133 298 51 51 426 262 262 427 59 59 428 16 16 507 12 12 533 8 8 551 8 8 580 39 39 581 12 12 677 8 8 721 345 345 722 137 137 723 59 59 724 16 16 743 35 35 744 12 12 759 12 12 //