ACCESSION: MSBNK-Eawag-EA261010
RECORD_TITLE: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-001i-0490000000-09360a196ae79b28c238
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.9903 C5H2NS+ 1 107.9902 0.4
  117.0448 C7H5N2+ 1 117.0447 1.07
  118.0526 C7H6N2+ 1 118.0525 0.68
  125.0024 C6H4ClN+ 1 125.0027 -2.63
  126.0105 C6H5ClN+ 1 126.0105 0.29
  131.967 C7OS+ 2 131.9664 3.96
  139.9897 C6H3ClNO+ 1 139.9898 -0.2
  141.9512 C5HClNS+ 1 141.9513 -0.66
  142.0054 C6H5ClNO+ 1 142.0054 -0.2
  142.9592 C5H2ClNS+ 1 142.9591 0.64
  143.0133 C6H6ClNO+ 1 143.0132 0.33
  143.967 C5H3ClNS+ 1 143.9669 0.67
  152.0132 C7H5ClN2+ 3 152.0136 -2.61
  152.9976 C7H4ClNO+ 1 152.9976 -0.08
  153.0214 C7H6ClN2+ 2 153.0214 -0.28
  155.9852 C6H3ClNO2+ 1 155.9847 3
  156.0206 C7H7ClNO+ 2 156.0211 -2.68
  157.0159 C6H6ClN2O+ 2 157.0163 -2.46
  158.0005 C6H5ClNO2+ 1 158.0003 1.06
  169.0165 C7H6ClN2O+ 1 169.0163 0.91
  169.9468 ClH7O4S2+ 2 169.9469 -0.53
  170.954 C6H2ClNOS+ 2 170.954 0.04
  171.962 C6H3ClNOS+ 2 171.9618 0.65
  187.957 C6H3ClNO2S+ 1 187.9568 1.21
  188.9646 C6H4ClNO2S+ 1 188.9646 -0.1
  203.9516 C6H3ClNO3S+ 1 203.9517 -0.19
  204.9832 C6H6ClN2O2S+ 1 204.9833 -0.31
  205.9671 C6H5ClNO3S+ 1 205.9673 -0.96
  216.9833 C7H6ClN2O2S+ 1 216.9833 0.17
  220.9781 C6H6ClN2O3S+ 1 220.9782 -0.39
  232.9782 C7H6ClN2O3S+ 1 232.9782 -0.25
  234.9938 C7H8ClN2O3S+ 1 234.9939 -0.46
  252.9502 C6H6ClN2O3S2+ 1 252.9503 -0.35
  280.9453 C7H6ClN2O4S2+ 1 280.9452 0.45
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  107.9903 9862.8 53
  117.0448 12955.3 70
  118.0526 5463.4 29
  125.0024 2215 12
  126.0105 3398.9 18
  131.967 4376.1 23
  139.9897 24841.5 134
  141.9512 2496.8 13
  142.0054 3977.3 21
  142.9592 22784.1 123
  143.0133 2514.5 13
  143.967 4491.5 24
  152.0132 2682.3 14
  152.9976 2558.1 13
  153.0214 5293.1 28
  155.9852 2216.5 12
  156.0206 4013.1 21
  157.0159 5952.4 32
  158.0005 4695.6 25
  169.0165 9738.7 52
  169.9468 3124.1 16
  170.954 14818.3 80
  171.962 10534.4 57
  187.957 5551.4 30
  188.9646 25130.5 136
  203.9516 46552.4 252
  204.9832 40564.5 219
  205.9671 10449.8 56
  216.9833 54842.2 297
  220.9781 23170 125
  232.9782 184318.6 999
  234.9938 24808.6 134
  252.9502 13507.9 73
  280.9453 18574.6 100
//