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MassBank Record: MSBNK-Eawag-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)

ACCESSION: MSBNK-Eawag-EQ301602
RECORD_TITLE: Darunavir; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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
CH$LINK: COMPTOX DTXSID0046779

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
//

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