MassBank Record: EQ301605



 Darunavir; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ301605
RECORD_TITLE: Darunavir; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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: splash10-0a4l-4900000000-05c5a10ff111a5d1c9bf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 80.0495 C5H6N+ 1 80.0495 0.68 83.0491 C5H7O+ 1 83.0491 -0.5 85.0283 C4H5O2+ 1 85.0284 -0.77 85.0648 C5H9O+ 1 85.0648 -0.25 86.0964 C5H12N+ 1 86.0964 -0.53 91.0542 C7H7+ 1 91.0542 -0.07 92.0495 C6H6N+ 1 92.0495 -0.17 93.0697 C7H9+ 1 93.0699 -1.36 94.0652 C6H8N+ 1 94.0651 0.68 95.0492 C6H7O+ 1 95.0491 0.2 96.0445 C5H6NO+ 1 96.0444 1.46 100.1125 C6H14N+ 1 100.1121 4.24 103.0543 C8H7+ 1 103.0542 0.42 105.0696 C8H9+ 2 105.0699 -2.82 108.0444 C6H6NO+ 1 108.0444 0 110.06 C6H8NO+ 1 110.06 -0.09 113.0597 C6H9O2+ 1 113.0597 -0.23 114.1152 C6H14N2+ 1 114.1151 0.18 117.0698 C9H9+ 1 117.0699 -0.48 120.0555 C6H6N3+ 1 120.0556 -1.03 120.0808 C8H10N+ 1 120.0808 -0.05 127.1229 C7H15N2+ 1 127.123 -0.75 128.0494 C9H6N+ 2 128.0495 -0.36 128.062 C10H8+ 2 128.0621 -0.64 129.0699 C10H9+ 2 129.0699 -0.13 131.0855 C10H11+ 1 131.0855 0.1 134.0966 C9H12N+ 1 134.0964 1.37 144.0809 C10H10N+ 1 144.0808 0.58 145.0645 C10H9O+ 2 145.0648 -1.8 146.06 C9H8NO+ 2 146.06 0 146.0965 C10H12N+ 2 146.0964 0.37 156.0114 C6H6NO2S+ 1 156.0114 0.22 202.1589 C14H20N+ 2 202.159 -0.43 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 80.0495 643373.5 73 83.0491 115117.4 13 85.0283 67822.9 7 85.0648 103831.6 11 86.0964 462590.7 52 91.0542 823032.6 93 92.0495 7257393.4 823 93.0697 98602.6 11 94.0652 63395.6 7 95.0492 651128.1 73 96.0445 70491.9 8 100.1125 51722.1 5 103.0543 507120.6 57 105.0696 55656.2 6 108.0444 8799184.6 999 110.06 2080647.9 236 113.0597 199483.5 22 114.1152 47371.9 5 117.0698 245694.7 27 120.0555 106988.3 12 120.0808 1768708.1 200 127.1229 81163.2 9 128.0494 96687.6 10 128.062 277817.3 31 129.0699 1951179.1 221 131.0855 58124.8 6 134.0966 77180.9 8 144.0809 141512.7 16 145.0645 54388.2 6 146.06 236022.3 26 146.0965 269992 30 156.0114 1969447.9 223 202.1589 57307 6 //