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MassBank Record: MSBNK-Athens_Univ-AU217904

Darunavir; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU217904
RECORD_TITLE: Darunavir; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2179

CH$NAME: Darunavir
CH$NAME: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H37N3O7S
CH$EXACT_MASS: 547.2352215
CH$SMILES: CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)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$LINK: CHEBI 367163
CH$LINK: KEGG D03656
CH$LINK: PUBCHEM CID:213039
CH$LINK: INCHIKEY CJBJHOAVZSMMDJ-HEXNFIEUSA-N
CH$LINK: CHEMSPIDER 184733
CH$LINK: COMPTOX DTXSID0046779

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.161 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 548.2467
MS$FOCUSED_ION: PRECURSOR_M/Z 548.2425
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0a4i-0941000000-5e0dbe51025009642b33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0806 C8H10N+ 4 120.0808 -1.63
  129.0699 C10H9+ 2 129.0699 0.12
  146.0979 C4H18O3S+ 4 146.0971 5.34
  156.0124 C6H6NO2S+ 3 156.0114 6.55
  157.0172 C3H9O5S+ 4 157.0165 4.22
  158.0079 C5H4NO5+ 5 158.0084 -2.92
  158.0979 C5H18O3S+ 4 158.0971 4.98
  164.1092 C7H18NOS+ 5 164.1104 -6.97
  200.1452 C2H22N3O7+ 7 200.1452 -0.31
  201.1519 C8H25O3S+ 8 201.1519 0.09
  202.1602 C8H26O3S+ 8 202.1597 2.35
  203.1671 C14H21N+ 8 203.1669 1.33
  218.1549 C8H26O4S+ 8 218.1546 1.38
  218.1769 C14H22N2+ 7 218.1778 -3.71
  220.1693 C14H22NO+ 7 220.1696 -1.24
  237.1983 C11H29N2OS+ 7 237.1995 -5.15
  241.1024 C7H17N2O7+ 9 241.103 -2.72
  242.1068 C8H20NO5S+ 8 242.1057 4.71
  243.1021 C15H15O3+ 9 243.1016 2.33
  245.1667 C9H27NO4S+ 7 245.1655 4.93
  392.2017 C22H32O4S+ 10 392.2016 0.26
  393.2052 C17H33N2O6S+ 11 393.2054 -0.43
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  120.0806 880 49
  129.0699 952 53
  146.0979 932 52
  156.0124 17720 999
  157.0172 876 49
  158.0079 828 46
  158.0979 340 19
  164.1092 780 43
  200.1452 952 53
  201.1519 616 34
  202.1602 2296 129
  203.1671 428 24
  218.1549 468 26
  218.1769 324 18
  220.1693 420 23
  237.1983 948 53
  241.1024 4248 239
  242.1068 564 31
  243.1021 372 20
  245.1667 328 18
  392.2017 2352 132
  393.2052 472 26
//

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