ACCESSION: MSBNK-Eawag-EA261013
RECORD_TITLE: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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: splash10-052r-2900000000-67c9a5ba10fd79140b7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -1.85
76.0182 C5H2N+ 1 76.0182 0.45
85.9792 C3HClN+ 1 85.9792 -0.62
89.026 C6H3N+ 1 89.026 -0.23
90.0338 C6H4N+ 1 90.0338 0.05
91.0178 C6H3O+ 1 91.0178 -0.89
91.0418 C6H5N+ 1 91.0417 1.2
97.9792 C4HClN+ 1 97.9792 -0.13
98.9995 C5H4Cl+ 1 98.9996 -1.25
104.9561 C3H2ClS+ 1 104.956 0.81
106.9824 C5HNS+ 1 106.9824 -0.39
107.9903 C5H2NS+ 1 107.9902 0.13
108.9839 C6H2Cl+ 1 108.984 -0.77
111.9948 C5H3ClN+ 1 111.9949 -0.21
113.9741 C4HClNO+ 1 113.9741 0.2
114.0104 C5H5ClN+ 1 114.0105 -1.34
117.0448 C7H5N2+ 1 117.0447 0.99
118.0525 C7H6N2+ 1 118.0525 -0.76
123.9948 C6H3ClN+ 1 123.9949 -0.43
125.0027 C6H4ClN+ 1 125.0027 -0.15
130.0051 C5H5ClNO+ 1 130.0054 -2.68
131.9669 C7OS+ 2 131.9664 3.81
139.9897 C6H3ClNO+ 1 139.9898 -0.13
141.9515 C5HClNS+ 1 141.9513 1.73
142.0054 C6H5ClNO+ 1 142.0054 0.23
142.9588 C5H2ClNS+ 1 142.9591 -1.81
143.967 C5H3ClNS+ 1 143.9669 0.32
152.0135 C7H5ClN2+ 2 152.0136 -0.64
152.9977 C7H4ClNO+ 1 152.9976 0.63
155.0004 C6H4ClN2O+ 1 155.0007 -1.92
155.9847 C6H3ClNO2+ 1 155.9847 0.05
171.9618 C6H3ClNOS+ 2 171.9618 -0.17
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
63.0228 3740.5 45
76.0182 6451.6 78
85.9792 13372.2 163
89.026 9422.5 115
90.0338 18368.2 224
91.0178 5878.3 71
91.0418 4096.9 50
97.9792 10767.6 131
98.9995 11994.5 146
104.9561 5550.6 67
106.9824 9149.4 112
107.9903 59839.8 732
108.9839 8565.3 104
111.9948 13915.1 170
113.9741 17725.9 217
114.0104 4585 56
117.0448 14265.3 174
118.0525 9777.5 119
123.9948 17476.3 213
125.0027 40843.6 500
130.0051 3681.8 45
131.9669 2058.8 25
139.9897 81587.6 999
141.9515 7614.6 93
142.0054 11872.5 145
142.9588 6465.4 79
143.967 8513.8 104
152.0135 3600.1 44
152.9977 4076.3 49
155.0004 3694.7 45
155.9847 3792.5 46
171.9618 17685.8 216
//
