MassBank Record: EQ301604



 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: EQ301604
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 POSITIVE 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 8.7 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: splash10-0a4i-2900000000-98bfa9c688e4cb2dbbc3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 80.0494 C5H6N+ 1 80.0495 -0.69 83.0493 C5H7O+ 1 83.0491 1.31 84.0806 C5H10N+ 1 84.0808 -1.73 85.0284 C4H5O2+ 1 85.0284 -0.42 85.0647 C5H9O+ 1 85.0648 -0.6 86.0964 C5H12N+ 1 86.0964 -0.07 91.0542 C7H7+ 1 91.0542 -0.73 92.0494 C6H6N+ 1 92.0495 -0.28 93.0698 C7H9+ 1 93.0699 -0.72 94.0649 C6H8N+ 1 94.0651 -2.29 95.0491 C6H7O+ 1 95.0491 -0.54 96.0808 C6H10N+ 1 96.0808 0.46 100.1121 C6H14N+ 1 100.1121 0.14 103.0542 C8H7+ 1 103.0542 -0.06 105.0698 C8H9+ 1 105.0699 -1.11 108.0444 C6H6NO+ 1 108.0444 0 110.0601 C6H8NO+ 1 110.06 0.27 113.0597 C6H9O2+ 1 113.0597 0.04 113.1072 C6H13N2+ 1 113.1073 -1.55 114.115 C6H14N2+ 1 114.1151 -0.88 117.0697 C9H9+ 2 117.0699 -1.59 120.0555 C6H6N3+ 1 120.0556 -1.03 120.0807 C8H10N+ 2 120.0808 -0.46 127.1231 C7H15N2+ 1 127.123 0.59 128.0617 C10H8+ 2 128.0621 -2.82 129.0698 C10H9+ 2 129.0699 -0.28 131.0855 C10H11+ 2 131.0855 -0.05 144.0807 C10H10N+ 2 144.0808 -0.66 146.0599 C9H8NO+ 2 146.06 -0.69 146.0965 C10H12N+ 2 146.0964 0.3 156.0114 C6H6NO2S+ 1 156.0114 -0.1 158.0965 C11H12N+ 2 158.0964 0.53 200.1431 C14H18N+ 2 200.1434 -1.38 202.159 C14H20N+ 2 202.159 0.07 220.1696 C14H22NO+ 2 220.1696 0.09 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 80.0494 193385.6 21 83.0493 75769.3 8 84.0806 62598.8 6 85.0284 85628.4 9 85.0647 280107.6 30 86.0964 675361.4 74 91.0542 416859.1 45 92.0494 4801552 527 93.0698 55778.9 6 94.0649 68510.6 7 95.0491 576003 63 96.0808 83705.6 9 100.1121 95565.9 10 103.0542 317871.4 34 105.0698 60956.9 6 108.0444 7610908.6 836 110.0601 928307.6 102 113.0597 954889.5 104 113.1072 262943.3 28 114.115 116055.7 12 117.0697 108972.6 11 120.0555 119014 13 120.0807 2048877.4 225 127.1231 384507.3 42 128.0617 55305.8 6 129.0698 1732827 190 131.0855 119029.5 13 144.0807 325701.4 35 146.0599 101087.2 11 146.0965 781622.2 85 156.0114 9091841.5 999 158.0965 113857.1 12 200.1431 102968.7 11 202.159 467335.3 51 220.1696 63095.1 6 //