MassBank Record: EQ301652



 Darunavir; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ301652
RECORD_TITLE: Darunavir; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, 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) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3016

CH$NAME: Darunavir CH$NAME: N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl(sulfanilyl)amino]propyl]carbamic acid [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C27H37N3O7S CH$EXACT_MASS: 547.23522 CH$SMILES: CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N CH$IUPAC: InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 CH$LINK: CAS 206361-99-1 CH$LINK: KEGG D03656 CH$LINK: PUBCHEM CID:213039 CH$LINK: INCHIKEY CJBJHOAVZSMMDJ-HEXNFIEUSA-N CH$LINK: CHEMSPIDER 184733
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 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 8.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 592.2338 MS$FOCUSED_ION: PRECURSOR_M/Z 546.2279 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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4i-0900000000-8ab8c2b3421f4a277282 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.9624 O2S- 1 63.9624 -1.23 92.0506 C6H6N- 1 92.0506 0.08 107.0376 C6H5NO- 1 107.0377 -0.58 155.0047 C6H5NO2S- 1 155.0046 0.53 156.0125 C6H6NO2S- 1 156.0125 0.43 171.9562 CH2NO7S- 1 171.9557 2.87 189.1396 C12H17N2- 1 189.1397 -0.38 227.086 C10H15N2O2S- 2 227.086 0.12 373.159 C20H25N2O3S- 2 373.1591 -0.23 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 63.9624 16847.8 30 92.0506 11961.5 21 107.0376 1282.6 2 155.0047 5392.3 9 156.0125 558140.8 999 171.9562 2060.7 3 189.1396 6299.7 11 227.086 29154.2 52 373.159 16394.1 29 //