ACCESSION: MSBNK-Eawag-EQ01077105
RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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: splash10-000l-2910000000-6129737fd17a01078b69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 0.51
  84.0027 C4H4S+ 1 84.0028 -1.12
  91.0542 C7H7+ 1 91.0542 0
  94.9952 C5H3S+ 1 94.995 2.14
  102.0464 C8H6+ 1 102.0464 0.25
  121.0108 C7H5S+ 1 121.0106 1.03
  123.0263 C7H7S+ 1 123.0263 -0.3
  127.9748 C5H4S2+ 1 127.9749 -0.86
  134.0185 C8H6S+ 1 134.0185 0.29
  135.0262 C8H7S+ 2 135.0263 -0.4
  136.034 C8H8S+ 2 136.0341 -0.62
  138.9666 C6H3S2+ 1 138.9671 -3.15
  151.0212 C8H7OS+ 2 151.0212 0.02
  154.962 C6H3OS2+ 1 154.962 0.15
  154.986 C6H5NS2+ 2 154.9858 1.19
  155.9697 C6H4OS2+ 1 155.9698 -0.43
  202.0777 C8H14N2O2S+ 1 202.0771 2.99
  215.0074 C8H9NO2S2+ 1 215.0069 2.32
  218.9477 C6H5NO2S3+ 1 218.9477 0.22
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  79.0543 782726.5 32
  84.0027 300479.6 12
  91.0542 15911755 659
  94.9952 351059.8 14
  102.0464 676687.4 28
  121.0108 359050.8 14
  123.0263 4107576.2 170
  127.9748 629310.2 26
  134.0185 6217653.5 257
  135.0262 24100776 999
  136.034 4306176 178
  138.9666 371919.2 15
  151.0212 8078145.5 334
  154.962 1069954.2 44
  154.986 694903.2 28
  155.9697 2573801 106
  202.0777 5615870.5 232
  215.0074 279748.9 11
  218.9477 3937623.5 163
//
