MassBank Record: EA258004



 Ritonavir; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA258004
RECORD_TITLE: Ritonavir; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2580

CH$NAME: Ritonavir CH$NAME: 1,3-thiazol-5-ylmethyl N-[(2S,5S)-3-hydroxy-5-[[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$EXACT_MASS: 720.3128 CH$SMILES: CC(C)C(NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](CC(O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)CC4=CC=CC=C4 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$LINK: PUBCHEM CID:60954 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-FDEOAKKQSA-N CH$LINK: CHEMSPIDER 54917
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 721.3214 MS$FOCUSED_ION: PRECURSOR_M/Z 721.32 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0005-0900000000-581dbae1ea4dcbd80a5c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.9949 C3H3S+ 1 70.995 -1.23 91.054 C7H7+ 1 91.0542 -2.71 98.0058 C4H4NS+ 1 98.0059 -0.78 117.0692 CH13N2O2S+ 1 117.0692 0.21 140.0527 C7H10NS+ 1 140.0528 -1.26 171.0949 C8H15N2S+ 2 171.095 -1.14 197.074 CH17N4O3S2+ 2 197.0737 1.63 250.1584 C18H20N+ 3 250.159 -2.34 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 70.9949 5767.8 27 91.054 3154.2 15 98.0058 34043.8 165 117.0692 3630.3 17 140.0527 205978 999 171.0949 70204.1 340 197.074 178857.7 867 250.1584 13744.9 66 //