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MassBank Record: MSBNK-Athens_Univ-AU217907

Darunavir; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU217907
RECORD_TITLE: Darunavir; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.479 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 183.0793
MS$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$SPLASH: splash10-000g-0009760000-a9914b269f5553690ee4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  250.1817 C9H30O5S+ 8 250.1808 3.24
  320.258 C12H38N3O4S+ 8 320.2578 0.69
  321.2545 C19H33N2O2+ 9 321.2537 2.64
  392.2029 C25H30NOS+ 11 392.2043 -3.39
  393.2055 C17H33N2O6S+ 11 393.2054 0.31
  394.2028 C18H34O7S+ 12 394.202 2.09
  395.2016 C17[13]CH34O7S+ 1 395.2059 -10.72
  418.1849 C22H28NO7+ 11 418.186 -2.66
  419.189 C21[13]CH28NO7+ 1 419.1899 -2.25
  436.1928 C26H30NO3S+ 7 436.1941 -2.87
  437.1959 C26H29O6+ 7 437.1959 0.11
  438.1934 C22H32NO6S+ 7 438.1945 -2.49
  439.1957 C21[13]CH32NO6S+ 1 439.1984 -6.11
  504.2553 C26H38N3O5S+ 1 504.2527 5.25
  505.2608 C25[13]CH38N3O5S+ 1 505.2566 8.45
  506.2564 C26H38N2O6S+ 1 506.2445 23.47
  548.2464 C27H38N3O7S+ 1 548.2425 7.13
  549.2493 C26[13]CH38N3O7S+ 1 549.2464 5.26
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  250.1817 436 5
  320.258 1028 12
  321.2545 1104 13
  392.2029 83536 999
  393.2055 21184 253
  394.2028 5540 66
  395.2016 660 7
  418.1849 2312 27
  419.189 684 8
  436.1928 68660 821
  437.1959 17492 209
  438.1934 4440 53
  439.1957 640 7
  504.2553 4912 58
  505.2608 1680 20
  506.2564 468 5
  548.2464 60484 723
  549.2493 17492 209
//

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