ACCESSION: MSBNK-Eawag-EQ01077106
RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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: splash10-000f-6910000000-5e71eda5050e40afe735
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.86
  63.9851 H2NOS+ 1 63.9852 -0.54
  65.0385 C5H5+ 1 65.0386 -0.84
  68.9793 C3HS+ 1 68.9793 -0.29
  70.9949 C3H3S+ 1 70.995 -1.28
  79.0544 C6H7+ 1 79.0542 1.66
  84.0027 C4H4S+ 1 84.0028 -1.85
  91.0542 C7H7+ 1 91.0542 0.17
  94.995 C5H3S+ 1 94.995 -0.11
  102.0466 C8H6+ 1 102.0464 1.67
  121.0108 C7H5S+ 1 121.0106 1.53
  123.0262 C7H7S+ 1 123.0263 -0.55
  126.9672 C5H3S2+ 1 126.9671 1.06
  127.9748 C5H4S2+ 1 127.9749 -0.86
  134.0184 C8H6S+ 2 134.0185 -0.17
  135.0263 C8H7S+ 2 135.0263 -0.28
  136.0342 C8H8S+ 1 136.0341 0.5
  138.967 C6H3S2+ 1 138.9671 -0.84
  151.0212 C8H7OS+ 2 151.0212 0.02
  152.9828 C7H5S2+ 1 152.9827 0.77
  154.962 C6H3OS2+ 1 154.962 0.05
  154.9856 C6H5NS2+ 1 154.9858 -0.97
  155.9699 C6H4OS2+ 1 155.9698 0.45
  202.0779 C8H14N2O2S+ 1 202.0771 4.12
  202.9286 C6H3O2S3+ 1 202.929 -1.79
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.0178 328321.9 14
  63.9851 396731.4 17
  65.0385 609649.9 26
  68.9793 343709.5 14
  70.9949 465027.5 19
  79.0544 1250223.2 53
  84.0027 774388.4 33
  91.0542 23239864 999
  94.995 901535.4 38
  102.0466 1539162.1 66
  121.0108 681742.4 29
  123.0262 3842820.8 165
  126.9672 1287598.2 55
  127.9748 709416.9 30
  134.0184 8182224.5 351
  135.0263 15190408 652
  136.0342 1717705.9 73
  138.967 967525.9 41
  151.0212 3008365.8 129
  152.9828 595093.4 25
  154.962 1562096 67
  154.9856 794893.9 34
  155.9699 1031400.8 44
  202.0779 5694498 244
  202.9286 1548607.9 66
//
