ACCESSION: MSBNK-Eawag-EQ01077107
RECORD_TITLE: Dorzolamide; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0006-9510000000-f777ab0f8a3b962581b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.36
  63.9852 H2NOS+ 1 63.9852 1.07
  65.0386 C5H5+ 1 65.0386 0.56
  68.9793 C3HS+ 1 68.9793 -0.29
  70.995 C3H3S+ 1 70.995 0.11
  79.0543 C6H7+ 1 79.0542 0.99
  82.995 C4H3S+ 1 82.995 0.58
  84.0028 C4H4S+ 1 84.0028 0.24
  89.0386 C7H5+ 1 89.0386 0.72
  91.0543 C7H7+ 1 91.0542 0.34
  94.995 C5H3S+ 1 94.995 0.06
  95.0492 C6H7O+ 1 95.0491 1.04
  102.0465 C8H6+ 1 102.0464 0.77
  121.0108 C7H5S+ 1 121.0106 1.28
  123.0264 C7H7S+ 1 123.0263 1
  126.9671 C5H3S2+ 1 126.9671 0.16
  127.975 C5H4S2+ 1 127.9749 1.05
  134.0185 C8H6S+ 2 134.0185 0.06
  135.0263 C8H7S+ 2 135.0263 -0.06
  138.9671 C6H3S2+ 1 138.9671 -0.07
  151.0211 C8H7OS+ 2 151.0212 -0.99
  152.9831 C7H5S2+ 1 152.9827 2.17
  154.9618 C6H3OS2+ 1 154.962 -1.03
  202.0777 C8H14N2O2S+ 1 202.0771 3.37
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  51.0229 381776.8 15
  63.9852 714305.7 28
  65.0386 4958475 199
  68.9793 993301.4 39
  70.995 916449.9 36
  79.0543 1232034.5 49
  82.995 395172.2 15
  84.0028 1486458.1 59
  89.0386 311484.5 12
  91.0543 24866630 999
  94.995 2911806 116
  95.0492 614333.8 24
  102.0465 1135579.5 45
  121.0108 1322266.8 53
  123.0264 706849.5 28
  126.9671 1804247.8 72
  127.975 396448.4 15
  134.0185 7590902.5 304
  135.0263 5484015.5 220
  138.9671 1891528.8 75
  151.0211 396213.3 15
  152.9831 595735.9 23
  154.9618 1082530 43
  202.0777 5015230.5 201
//
