MassBank Record: EQ301654



 Darunavir; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ301654
RECORD_TITLE: Darunavir; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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-2900000000-86c785caeafe3b4a10c3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.9574 O3S- 1 79.9574 -0.17 91.0427 C6H5N- 1 91.0427 0.02 92.0506 C6H6N- 1 92.0506 0.08 107.0377 C6H5NO- 1 107.0377 0.07 108.0455 C6H6NO- 1 108.0455 0.02 132.0693 C8H8N2- 1 132.0693 0.02 155.0046 C6H5NO2S- 1 155.0046 0.01 156.0125 C6H6NO2S- 1 156.0125 0.17 189.1403 C12H17N2- 1 189.1397 3.21 227.0858 C10H15N2O2S- 2 227.086 -0.85 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 79.9574 1032.4 4 91.0427 5429.3 25 92.0506 65393.2 310 107.0377 37427.6 177 108.0455 5468.9 26 132.0693 3904.5 18 155.0046 14250.4 67 156.0125 210059.5 999 189.1403 1116.3 5 227.0858 15180.4 72 //