ACCESSION: MSBNK-Eawag-EA261004
RECORD_TITLE: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2610

CH$NAME: Hydrochlorothiazide
CH$NAME: 6-Chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
CH$NAME: 6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈ClN₃O₄S₂
CH$EXACT_MASS: 296.9645
CH$SMILES: NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl
CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
CH$LINK: CAS 58-93-5
CH$LINK: HMDB HMDB01928
CH$LINK: KEGG D00340
CH$LINK: PUBCHEM CID:3639
CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3513
CH$LINK: COMPTOX DTXSID2020713

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1326
MS$FOCUSED_ION: PRECURSOR_M/Z 297.9718
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-001i-0390000000-2d94b79cdd59fb180851
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.9907 C5H2NS+ 1 107.9902 4.01
  117.045 C7H5N2+ 1 117.0447 1.93
  118.0522 C7H6N2+ 1 118.0525 -3.22
  139.9899 C6H3ClNO+ 1 139.9898 0.87
  142.0059 C6H5ClNO+ 1 142.0054 3.4
  142.9591 C5H2ClNS+ 1 142.9591 0.01
  143.9669 C5H3ClNS+ 1 143.9669 -0.24
  169.0159 C7H6ClN2O+ 2 169.0163 -2.23
  170.9543 C6H2ClNOS+ 2 170.954 1.56
  171.9617 C6H3ClNOS+ 2 171.9618 -0.75
  188.9646 C6H4ClNO2S+ 1 188.9646 -0.04
  203.9514 C6H3ClNO3S+ 1 203.9517 -1.31
  204.9834 C6H6ClN2O2S+ 1 204.9833 0.62
  216.983 C7H6ClN2O2S+ 1 216.9833 -1.53
  220.9783 C6H6ClN2O3S+ 1 220.9782 0.24
  232.9781 C7H6ClN2O3S+ 1 232.9782 -0.33
  234.9931 C7H8ClN2O3S+ 1 234.9939 -3.31
  252.9511 C6H6ClN2O3S2+ 1 252.9503 3.01
  280.9458 C7H6ClN2O4S2+ 1 280.9452 2.13
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  107.9907 3900.6 57
  117.045 3915 57
  118.0522 3497.9 51
  139.9899 11805.6 173
  142.0059 3899.6 57
  142.9591 11096 163
  143.9669 2827.2 41
  169.0159 3762.5 55
  170.9543 7357.4 108
  171.9617 2815.3 41
  188.9646 9960.6 146
  203.9514 19769.7 291
  204.9834 11884.6 175
  216.983 22735.4 334
  220.9783 11300.3 166
  232.9781 67807.7 999
  234.9931 13346.9 196
  252.9511 7935.8 116
  280.9458 8699.3 128
//