ACCESSION: MSBNK-Eawag-EA261006
RECORD_TITLE: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-000i-0900000000-017f1f0aa88d206d3790
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0341 C6H4N+ 1 90.0338 3.16
  91.0179 C6H3O+ 2 91.0178 1.09
  97.9795 C4HClN+ 1 97.9792 2.83
  98.9996 C5H4Cl+ 1 98.9996 -0.04
  107.9902 C5H2NS+ 1 107.9902 -0.43
  111.995 C5H3ClN+ 1 111.9949 1.04
  113.9741 C4HClNO+ 1 113.9741 -0.59
  117.0446 C7H5N2+ 1 117.0447 -1.32
  118.0527 C7H6N2+ 1 118.0525 1.44
  123.9946 C6H3ClN+ 1 123.9949 -1.8
  125.0027 C6H4ClN+ 1 125.0027 0.17
  129.0215 C5H6ClN2+ 2 129.0214 0.68
  139.9898 C6H3ClNO+ 1 139.9898 0.52
  141.9516 C5HClNS+ 1 141.9513 2.51
  142.0055 C6H5ClNO+ 1 142.0054 0.58
  142.9589 C5H2ClNS+ 1 142.9591 -1.6
  143.9674 C5H3ClNS+ 1 143.9669 3.51
  152.0136 C7H5ClN2+ 2 152.0136 0.08
  152.9979 C7H4ClNO+ 1 152.9976 1.94
  155.9845 C6H3ClNO2+ 1 155.9847 -1.36
  169.0162 C7H6ClN2O+ 1 169.0163 -0.87
  171.9613 C6H3ClNOS+ 2 171.9618 -2.9
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  90.0341 7351.9 96
  91.0179 3199.8 42
  97.9795 4117.7 54
  98.9996 6468.9 85
  107.9902 26846.5 353
  111.995 3173.7 41
  113.9741 5165.3 67
  117.0446 8274.5 108
  118.0527 8469.1 111
  123.9946 9162.6 120
  125.0027 17501.1 230
  129.0215 2800.2 36
  139.9898 75932.4 999
  141.9516 4924.9 64
  142.0055 10638.3 139
  142.9589 13094.1 172
  143.9674 3254.8 42
  152.0136 3203.4 42
  152.9979 4646.5 61
  155.9845 4129.4 54
  169.0162 2455.5 32
  171.9613 9998.5 131
//