ACCESSION: MSBNK-Eawag-EQ01077104
RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10771
CH$NAME: Dorzolamide
CH$NAME: (4S,6S)-4-(ethylamino)-6-methyl-7,7-bis(oxidanylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CH$NAME: 4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H16N2O4S3
CH$EXACT_MASS: 324.02722
CH$SMILES: CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C
CH$IUPAC: InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)
CH$LINK: CAS 1209-66-1
CH$LINK: PUBCHEM CID:5284549
CH$LINK: INCHIKEY IAVUPMFITXYVAF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3042
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.509 min
MS$FOCUSED_ION: BASE_PEAK 325.0341
MS$FOCUSED_ION: PRECURSOR_M/Z 325.0345
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0f79-1920000000-d05679c64a7de65b04c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.36
  91.0543 C7H7+ 1 91.0542 0.42
  123.0264 C7H7S+ 1 123.0263 0.82
  134.0183 C8H6S+ 2 134.0185 -1.31
  135.0262 C8H7S+ 2 135.0263 -0.4
  136.0341 C8H8S+ 2 136.0341 -0.4
  151.0212 C8H7OS+ 2 151.0212 -0.38
  153.0367 C8H9OS+ 2 153.0369 -1.06
  154.9621 C6H3OS2+ 1 154.962 1.03
  155.9696 C6H4OS2+ 1 155.9698 -1.21
  198.9882 C8H7O2S2+ 2 198.9882 -0.08
  202.0777 C8H14N2O2S+ 1 202.0771 3.37
  215.0071 C8H9NO2S2+ 1 215.0069 0.98
  218.9477 C6H5NO2S3+ 1 218.9477 0.01
  235.9507 C6H6NO3S3+ 1 235.9504 1.17
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  79.0542 1034337.7 50
  91.0543 5401119.5 261
  123.0264 1860097.6 90
  134.0183 1754269.6 84
  135.0262 20633840 999
  136.0341 5947770.5 287
  151.0212 12813602 620
  153.0367 478035.3 23
  154.9621 1010978.8 48
  155.9696 2338165.5 113
  198.9882 1924438.8 93
  202.0777 6259784 303
  215.0071 1657618.8 80
  218.9477 4215105.5 204
  235.9507 1863690.6 90
//
