ACCESSION: MSBNK-Eawag-EQ01077108
RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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: splash10-00kf-9210000000-c52dd53ea07e749ee314
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.33
  53.0386 C4H5+ 1 53.0386 1.16
  63.0231 C5H3+ 1 63.0229 3.08
  63.9853 H2NOS+ 1 63.9852 1.67
  65.0386 C5H5+ 1 65.0386 0.1
  68.9794 C3HS+ 1 68.9793 0.26
  70.995 C3H3S+ 1 70.995 0.44
  77.0385 C6H5+ 1 77.0386 -0.42
  84.003 C4H4S+ 1 84.0028 2.06
  89.0384 C7H5+ 1 89.0386 -1.94
  90.0465 C7H6+ 1 90.0464 1.33
  91.0543 C7H7+ 1 91.0542 0.34
  94.995 C5H3S+ 1 94.995 0.54
  95.0491 C6H7O+ 1 95.0491 -0.16
  105.0449 C6H5N2+ 1 105.0447 1.39
  108.003 C6H4S+ 1 108.0028 1.28
  109.0106 C6H5S+ 1 109.0106 -0.69
  121.0107 C7H5S+ 1 121.0106 0.4
  126.9673 C5H3S2+ 1 126.9671 1.73
  134.0185 C8H6S+ 2 134.0185 -0.06
  135.0262 C8H7S+ 2 135.0263 -0.96
  138.9672 C6H3S2+ 1 138.9671 1.14
  202.0778 C8H14N2O2S+ 1 202.0771 3.67
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  51.0228 1026612.7 62
  53.0386 448225.1 27
  63.0231 613885.1 37
  63.9853 386089 23
  65.0386 9271727 561
  68.9794 2441345.5 147
  70.995 1345261.6 81
  77.0385 799450.4 48
  84.003 1071758.4 64
  89.0384 995022.3 60
  90.0465 1186084.9 71
  91.0543 16481271 999
  94.995 3563214.8 215
  95.0491 1204388.5 73
  105.0449 496851.7 30
  108.003 403111.8 24
  109.0106 352190.7 21
  121.0107 1099556.8 66
  126.9673 1362397.5 82
  134.0185 4230160.5 256
  135.0262 1548945.9 93
  138.9672 869410.2 52
  202.0778 5966945.5 361
//
