ACCESSION: MSBNK-Eawag-EA261007
RECORD_TITLE: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-05br-1900000000-9adb8f34fa45627894bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.0181 C5H2N+ 1 76.0182 -0.47
  85.9792 C3HClN+ 1 85.9792 0.43
  89.0258 C6H3N+ 1 89.026 -2.36
  90.0339 C6H4N+ 1 90.0338 1.16
  97.9794 C4HClN+ 1 97.9792 2.01
  98.9993 C5H4Cl+ 1 98.9996 -3.28
  104.9562 C3H2ClS+ 1 104.956 2.14
  106.9828 C5HNS+ 1 106.9824 3.16
  107.9903 C5H2NS+ 1 107.9902 0.31
  108.9839 C6H2Cl+ 1 108.984 -0.31
  111.995 C5H3ClN+ 1 111.9949 1.22
  113.9741 C4HClNO+ 1 113.9741 0.2
  114.0108 C5H5ClN+ 1 114.0105 2.69
  117.0448 C7H5N2+ 1 117.0447 0.47
  118.0529 C7H6N2+ 1 118.0525 2.54
  123.9951 C6H3ClN+ 1 123.9949 2.23
  125.0025 C6H4ClN+ 1 125.0027 -1.11
  129.0211 C5H6ClN2+ 2 129.0214 -2.73
  131.966 C7OS+ 1 131.9664 -2.93
  139.9898 C6H3ClNO+ 1 139.9898 -0.06
  142.0053 C6H5ClNO+ 1 142.0054 -0.48
  142.9585 C5H2ClNS+ 2 142.9591 -3.98
  143.9666 C5H3ClNS+ 1 143.9669 -1.9
  171.9618 C6H3ClNOS+ 2 171.9618 -0.05
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  76.0181 2869.6 63
  85.9792 7456 163
  89.0258 4541.2 99
  90.0339 13784.3 302
  97.9794 4701.1 103
  98.9993 7572.7 166
  104.9562 3289.4 72
  106.9828 6231.7 136
  107.9903 38991.8 856
  108.9839 5350.8 117
  111.995 8921.9 195
  113.9741 11776.3 258
  114.0108 4204.9 92
  117.0448 9276.7 203
  118.0529 8397.9 184
  123.9951 10733.9 235
  125.0025 26175.6 574
  129.0211 2286.3 50
  131.966 2210 48
  139.9898 45482.4 999
  142.0053 6914.4 151
  142.9585 5585.8 122
  143.9666 2991.8 65
  171.9618 13430.4 294
//