ACCESSION: MSBNK-Eawag-EA261011
RECORD_TITLE: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0f79-0920000000-f620823c599998180372
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0338 C6H4N+ 1 90.0338 0.05
  91.0181 C6H3O+ 2 91.0178 2.29
  91.0417 C6H5N+ 1 91.0417 0.54
  97.9793 C4HClN+ 1 97.9792 0.68
  98.9997 C5H4Cl+ 1 98.9996 0.56
  104.9561 C3H2ClS+ 1 104.956 0.43
  107.9903 C5H2NS+ 1 107.9902 0.31
  108.9838 C6H2Cl+ 1 108.984 -1.51
  111.9948 C5H3ClN+ 1 111.9949 -0.47
  113.9747 C4HClNO+ 1 113.9741 4.93
  114.0105 C5H5ClN+ 1 114.0105 0.23
  117.0448 C7H5N2+ 1 117.0447 1.07
  118.0525 C7H6N2+ 1 118.0525 -0.17
  123.9949 C6H3ClN+ 1 123.9949 0.46
  125.0026 C6H4ClN+ 1 125.0027 -0.63
  126.0105 C6H5ClN+ 1 126.0105 -0.34
  130.0058 C5H5ClNO+ 1 130.0054 2.86
  131.9669 C7OS+ 2 131.9664 3.58
  139.9898 C6H3ClNO+ 1 139.9898 0.09
  141.9512 C5HClNS+ 1 141.9513 -0.73
  142.0055 C6H5ClNO+ 1 142.0054 0.51
  142.959 C5H2ClNS+ 1 142.9591 -0.41
  143.9669 C5H3ClNS+ 1 143.9669 0.04
  152.0134 C7H5ClN2+ 2 152.0136 -1.49
  152.9977 C7H4ClNO+ 1 152.9976 0.96
  153.0213 C7H6ClN2+ 2 153.0214 -0.41
  155.9845 C6H3ClNO2+ 1 155.9847 -1.43
  157.0162 C6H6ClN2O+ 1 157.0163 -0.68
  158.0004 C6H5ClNO2+ 1 158.0003 0.62
  169.0166 C7H6ClN2O+ 1 169.0163 1.91
  169.9463 C6HClNOS+ 2 169.9462 0.77
  170.9542 C6H2ClNOS+ 2 170.954 1.09
  171.962 C6H3ClNOS+ 2 171.9618 0.88
  187.9566 C6H3ClNO2S+ 1 187.9568 -0.6
  188.9647 C6H4ClNO2S+ 1 188.9646 0.7
  203.9516 C6H3ClNO3S+ 1 203.9517 -0.14
  204.9832 C6H6ClN2O2S+ 1 204.9833 -0.45
  205.9673 C6H5ClNO3S+ 1 205.9673 -0.09
  216.9832 C7H6ClN2O2S+ 1 216.9833 -0.47
  220.9781 C6H6ClN2O3S+ 1 220.9782 -0.44
  232.9784 C7H6ClN2O3S+ 1 232.9782 0.66
  234.9941 C7H8ClN2O3S+ 1 234.9939 0.82
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  90.0338 8055 70
  91.0181 1800.4 15
  91.0417 2587.4 22
  97.9793 3038.7 26
  98.9997 5178.5 45
  104.9561 4201.6 36
  107.9903 35055.1 305
  108.9838 4469.4 38
  111.9948 2889 25
  113.9747 1715.6 14
  114.0105 3811.8 33
  117.0448 21920.1 190
  118.0525 14461.6 125
  123.9949 11792.1 102
  125.0026 15657.6 136
  126.0105 6198.1 53
  130.0058 2418.3 21
  131.9669 4883.2 42
  139.9898 114725 999
  141.9512 12256.2 106
  142.0055 14991.6 130
  142.959 33891.1 295
  143.9669 8021.7 69
  152.0134 5242.2 45
  152.9977 4644.9 40
  153.0213 4316.3 37
  155.9845 6109.7 53
  157.0162 9017.2 78
  158.0004 5958.5 51
  169.0166 6655.9 57
  169.9463 8843.7 77
  170.9542 7975.2 69
  171.962 20135.8 175
  187.9566 4421.3 38
  188.9647 10350.9 90
  203.9516 61523 535
  204.9832 9241.2 80
  205.9673 3470.8 30
  216.9832 6815.9 59
  220.9781 6687.3 58
  232.9784 24211.8 210
  234.9941 3066.5 26
//