MassBank Record: EQ301606



 Darunavir; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ301606
RECORD_TITLE: Darunavir; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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: splash10-052f-6900000000-f59c1c0d97f0a8ab00d7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 80.0495 C5H6N+ 1 80.0495 0.05 83.0491 C5H7O+ 1 83.0491 -0.14 85.0284 C4H5O2+ 1 85.0284 -0.19 86.0963 C5H12N+ 1 86.0964 -1.11 91.0542 C7H7+ 1 91.0542 0.04 92.0495 C6H6N+ 1 92.0495 -0.06 93.07 C7H9+ 1 93.0699 1.22 95.049 C6H7O+ 1 95.0491 -0.96 103.0542 C8H7+ 1 103.0542 0.03 105.0697 C8H9+ 2 105.0699 -1.78 108.0444 C6H6NO+ 1 108.0444 0.18 110.0601 C6H8NO+ 1 110.06 0.27 113.0597 C6H9O2+ 1 113.0597 -0.49 117.0698 C9H9+ 2 117.0699 -0.83 120.0558 C6H6N3+ 2 120.0556 1.47 120.0807 C8H10N+ 2 120.0808 -0.46 128.0494 C9H6N+ 2 128.0495 -0.75 128.0621 C10H8+ 1 128.0621 0.69 129.0699 C10H9+ 2 129.0699 -0.05 145.0647 C10H9O+ 2 145.0648 -0.77 146.0601 C9H8NO+ 2 146.06 0.41 146.0964 C10H12N+ 2 146.0964 -0.18 156.0112 C6H6NO2S+ 1 156.0114 -0.81 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 80.0495 1281646.4 184 83.0491 215040.1 31 85.0284 49901.9 7 86.0963 83182.1 11 91.0542 1167287.4 168 92.0495 6927962.5 999 93.07 68987.1 9 95.049 402820.5 58 103.0542 928224.5 133 105.0697 67267.5 9 108.0444 6584131.1 949 110.0601 2421877.5 349 113.0597 89229.5 12 117.0698 299183.8 43 120.0558 55633.2 8 120.0807 890848.5 128 128.0494 275543.5 39 128.0621 811959.4 117 129.0699 1259574.5 181 145.0647 108151.8 15 146.0601 200690.9 28 146.0964 67120.5 9 156.0112 209552.8 30 //