ACCESSION: MSBNK-Eawag-EQ01077109
RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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: splash10-0gbc-9010000000-942b64cd8fda9fb5fc85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.73
  63.0229 C5H3+ 1 63.0229 0.35
  63.9851 H2NOS+ 1 63.9852 -1.49
  65.0386 C5H5+ 1 65.0386 -0.02
  68.9794 C3HS+ 1 68.9793 0.37
  69.9872 C3H2S+ 1 69.9872 0.95
  70.9949 C3H3S+ 1 70.995 -0.75
  76.0306 C6H4+ 1 76.0308 -1.66
  77.0386 C6H5+ 1 77.0386 0.07
  79.0544 C6H7+ 1 79.0542 2.05
  82.9951 C4H3S+ 1 82.995 0.94
  84.0032 C4H4S+ 1 84.0028 3.97
  89.0387 C7H5+ 1 89.0386 0.89
  90.0466 C7H6+ 1 90.0464 2.43
  91.0543 C7H7+ 1 91.0542 0.59
  94.995 C5H3S+ 1 94.995 -0.02
  95.049 C6H7O+ 1 95.0491 -0.97
  102.0466 C8H6+ 1 102.0464 1.52
  105.0449 C6H5N2+ 1 105.0447 1.39
  108.003 C6H4S+ 1 108.0028 1.63
  121.0111 C7H5S+ 1 121.0106 3.43
  134.0184 C8H6S+ 2 134.0185 -0.28
  135.0263 C8H7S+ 2 135.0263 -0.17
  202.0778 C8H14N2O2S+ 1 202.0771 3.6
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  51.023 2038517.8 213
  63.0229 1206538.2 126
  63.9851 259145 27
  65.0386 9556105 999
  68.9794 4119021.2 430
  69.9872 469960.3 49
  70.9949 1116132.8 116
  76.0306 245558.2 25
  77.0386 808493.1 84
  79.0544 280260.4 29
  82.9951 352846.5 36
  84.0032 460702.4 48
  89.0387 2094812.9 218
  90.0466 1084146.2 113
  91.0543 7789006 814
  94.995 2475599.8 258
  95.049 1019400.2 106
  102.0466 620700.2 64
  105.0449 390781.2 40
  108.003 575740.2 60
  121.0111 501230.3 52
  134.0184 1585532 165
  135.0263 199842.5 20
  202.0778 5116472 534
//
