ACCESSION: MSBNK-Eawag-EA261009
RECORD_TITLE: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-001i-0090000000-eba848023908f7d51e1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.9903 C5H2NS+ 1 107.9902 0.31
  142.9594 C5H2ClNS+ 1 142.9591 2.17
  143.0133 C6H6ClNO+ 1 143.0132 0.61
  143.9664 C5H3ClNS+ 2 143.9669 -3.71
  156.0213 C7H7ClNO+ 1 156.0211 1.3
  169.0161 C7H6ClN2O+ 1 169.0163 -1.11
  170.9541 C6H2ClNOS+ 2 170.954 0.33
  188.9648 C6H4ClNO2S+ 1 188.9646 0.96
  203.9512 C6H3ClNO3S+ 1 203.9517 -2.25
  204.9832 C6H6ClN2O2S+ 1 204.9833 -0.35
  205.9675 C6H5ClNO3S+ 1 205.9673 0.64
  216.9834 C7H6ClN2O2S+ 1 216.9833 0.22
  220.9783 C6H6ClN2O3S+ 1 220.9782 0.47
  232.9782 C7H6ClN2O3S+ 1 232.9782 0.1
  234.994 C7H8ClN2O3S+ 1 234.9939 0.74
  252.9503 C6H6ClN2O3S2+ 1 252.9503 0.17
  268.9452 C6H6ClN2O4S2+ 1 268.9452 0.14
  280.9452 C7H6ClN2O4S2+ 1 280.9452 0.17
  286.9559 C6H8ClN2O5S2+ 1 286.9558 0.64
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  107.9903 1610.9 5
  142.9594 2068.1 6
  143.0133 2647.9 8
  143.9664 1550 5
  156.0213 4642.2 15
  169.0161 2716.1 9
  170.9541 2386.7 8
  188.9648 9345.2 31
  203.9512 5463.5 18
  204.9832 29183.6 98
  205.9675 2781.3 9
  216.9834 60210.2 203
  220.9783 14553.8 49
  232.9782 203219.9 686
  234.994 17338.7 58
  252.9503 13875 46
  268.9452 28319.3 95
  280.9452 295541.5 999
  286.9559 11907.5 40
//