MassBank Record: EQ301602



 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: EQ301602
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 POSITIVE 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 8.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 548.2426 MS$FOCUSED_ION: PRECURSOR_M/Z 548.2425 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: splash10-014i-9621000000-3a7c794f5e3f473b9ad5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0544 C4H7+ 1 55.0542 2.42 57.0699 C4H9+ 1 57.0699 0.41 65.0385 C5H5+ 1 65.0386 -1.33 67.0542 C5H7+ 1 67.0542 0.2 69.0335 C4H5O+ 1 69.0335 -0.31 85.0284 C4H5O2+ 1 85.0284 -0.54 85.0647 C5H9O+ 1 85.0648 -0.96 86.0964 C5H12N+ 1 86.0964 -0.3 91.0541 C7H7+ 1 91.0542 -1.61 92.0492 C6H6N+ 1 92.0495 -3.32 95.0491 C6H7O+ 1 95.0491 -0.75 100.1121 C6H14N+ 1 100.1121 0.14 108.0445 C6H6NO+ 1 108.0444 0.65 110.0601 C6H8NO+ 1 110.06 0.91 113.0597 C6H9O2+ 1 113.0597 -0.05 113.1073 C6H13N2+ 1 113.1073 0.05 114.1151 C6H14N2+ 1 114.1151 -0.61 120.0807 C8H10N+ 1 120.0808 -0.3 127.1229 C7H15N2+ 1 127.123 -0.27 129.0698 C10H9+ 2 129.0699 -0.44 131.0851 C10H11+ 2 131.0855 -2.95 134.0964 C9H12N+ 2 134.0964 -0.57 146.0965 C10H12N+ 2 146.0964 0.3 156.0114 C6H6NO2S+ 1 156.0114 -0.04 158.0961 C11H12N+ 2 158.0964 -1.93 164.1071 C10H14NO+ 2 164.107 0.61 189.1021 C11H13N2O+ 2 189.1022 -0.68 200.1433 C14H18N+ 2 200.1434 -0.58 202.159 C14H20N+ 2 202.159 -0.03 218.1538 C14H20NO+ 2 218.1539 -0.46 220.1696 C14H22NO+ 2 220.1696 -0.09 237.1961 C14H25N2O+ 1 237.1961 0 241.1005 C11H17N2O2S+ 2 241.1005 -0.15 245.165 C15H21N2O+ 2 245.1648 0.45 263.1755 C15H23N2O2+ 1 263.1754 0.36 357.1635 C20H25N2O2S+ 1 357.1631 1.05 375.1735 C20H27N2O3S+ 2 375.1737 -0.37 392.2004 C20H30N3O3S+ 2 392.2002 0.46 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 55.0544 67433.3 1 57.0699 248382.8 4 65.0385 185271.7 3 67.0542 2917693.3 58 69.0335 50193813.6 999 85.0284 69916.2 1 85.0647 337146.1 6 86.0964 607409.7 12 91.0541 69237.8 1 92.0492 453980.7 9 95.0491 505305.1 10 100.1121 240843.1 4 108.0445 665302.9 13 110.0601 65128.4 1 113.0597 14679632.4 292 113.1073 1073315.6 21 114.1151 295839.2 5 120.0807 1448983.2 28 127.1229 104675.9 2 129.0698 651796.7 12 131.0851 59601.6 1 134.0964 94514.1 1 146.0965 978879 19 156.0114 21136441.4 420 158.0961 69227.2 1 164.1071 1221035.3 24 189.1021 136922.2 2 200.1433 819215.2 16 202.159 2143160.4 42 218.1538 436107.6 8 220.1696 368300.1 7 237.1961 709451 14 241.1005 8348993.1 166 245.165 705834.1 14 263.1755 282178.6 5 357.1635 471681.5 9 375.1735 258298.3 5 392.2004 6162654.8 122 //