ACCESSION: MSBNK-Eawag-EA261005
RECORD_TITLE: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0f79-0920000000-a3852b5fd8f817191c39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0336 C6H4N+ 1 90.0338 -1.95
  98.9999 C5H4Cl+ 1 98.9996 3.09
  107.9902 C5H2NS+ 1 107.9902 -0.71
  117.0448 C7H5N2+ 1 117.0447 0.47
  118.0526 C7H6N2+ 1 118.0525 0.09
  123.9951 C6H3ClN+ 1 123.9949 1.59
  125.0027 C6H4ClN+ 1 125.0027 0.33
  126.0101 C6H5ClN+ 1 126.0105 -2.88
  131.9668 C7OS+ 2 131.9664 2.9
  139.9899 C6H3ClNO+ 1 139.9898 0.66
  141.9517 C5HClNS+ 1 141.9513 2.72
  142.0057 C6H5ClNO+ 1 142.0054 1.85
  142.9591 C5H2ClNS+ 1 142.9591 0.29
  152.9976 C7H4ClNO+ 1 152.9976 0.18
  155.9843 C6H3ClNO2+ 1 155.9847 -2.32
  157.0163 C6H6ClN2O+ 1 157.0163 -0.24
  158.0011 C6H5ClNO2+ 1 158.0003 4.73
  169.017 C7H6ClN2O+ 1 169.0163 3.86
  169.9468 ClH7O4S2+ 2 169.9469 -0.35
  170.9534 C6H2ClNOS+ 2 170.954 -3.53
  171.9616 C6H3ClNOS+ 1 171.9618 -1.39
  188.9647 C6H4ClNO2S+ 1 188.9646 0.54
  203.9517 C6H3ClNO3S+ 1 203.9517 0.25
  204.9829 C6H6ClN2O2S+ 1 204.9833 -2.01
  220.9792 C6H6ClN2O3S+ 1 220.9782 4.63
  232.9778 C7H6ClN2O3S+ 1 232.9782 -1.58
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  90.0336 3428.7 61
  98.9999 3054 55
  107.9902 16821.3 303
  117.0448 10164.5 183
  118.0526 5703.7 103
  123.9951 6630.8 119
  125.0027 7869.6 142
  126.0101 3499.3 63
  131.9668 3123.3 56
  139.9899 55286.3 999
  141.9517 6236.8 112
  142.0057 7345.9 132
  142.9591 17943.4 324
  152.9976 3510.6 63
  155.9843 3699.3 66
  157.0163 3104.4 56
  158.0011 2514.5 45
  169.017 2968.4 53
  169.9468 4598.9 83
  170.9534 5737 103
  171.9616 9442 170
  188.9647 5103.5 92
  203.9517 30722 555
  204.9829 4031.4 72
  220.9792 3460 62
  232.9778 14268 257
//