ACCESSION: MSBNK-Eawag-EA261012
RECORD_TITLE: Hydrochlorothiazide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-000i-1900000000-bb4b565d2cab86e56d75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.023 C5H3+ 1 63.0229 1.32
85.9792 C3HClN+ 1 85.9792 -0.27
89.026 C6H3N+ 1 89.026 0.22
90.0338 C6H4N+ 1 90.0338 0.05
91.0179 C6H3O+ 1 91.0178 0.21
91.0416 C6H5N+ 1 91.0417 -0.23
97.9791 C4HClN+ 1 97.9792 -0.64
98.9996 C5H4Cl+ 1 98.9996 0.16
104.9563 C3H2ClS+ 1 104.956 2.33
107.9903 C5H2NS+ 1 107.9902 0.31
108.9839 C6H2Cl+ 1 108.984 -0.31
111.995 C5H3ClN+ 1 111.9949 1.13
113.974 C4HClNO+ 1 113.9741 -0.77
114.0106 C5H5ClN+ 1 114.0105 0.94
117.0448 C7H5N2+ 1 117.0447 0.3
118.0527 C7H6N2+ 1 118.0525 1.02
123.9949 C6H3ClN+ 1 123.9949 0.05
125.0027 C6H4ClN+ 1 125.0027 0.01
126.0105 C6H5ClN+ 1 126.0105 0.05
129.0213 C5H6ClN2+ 2 129.0214 -0.56
130.0052 C5H5ClNO+ 1 130.0054 -1.52
131.9669 C7OS+ 2 131.9664 3.28
139.9898 C6H3ClNO+ 1 139.9898 0.37
141.9514 C5HClNS+ 1 141.9513 1.1
142.0055 C6H5ClNO+ 1 142.0054 0.51
142.9592 C5H2ClNS+ 1 142.9591 0.43
143.9669 C5H3ClNS+ 1 143.9669 -0.45
152.0134 C7H5ClN2+ 2 152.0136 -1.43
152.9974 C7H4ClNO+ 1 152.9976 -1
155.0006 C6H4ClN2O+ 1 155.0007 -0.5
155.9848 C6H3ClNO2+ 1 155.9847 0.88
157.0165 C6H6ClN2O+ 1 157.0163 1.29
158.0003 C6H5ClNO2+ 1 158.0003 -0.46
169.0162 C7H6ClN2O+ 1 169.0163 -0.69
169.9465 C6HClNOS+ 2 169.9462 1.77
171.9619 C6H3ClNOS+ 2 171.9618 0.47
203.9518 C6H3ClNO3S+ 1 203.9517 0.45
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
63.023 2474.8 15
85.9792 5372.1 34
89.026 2480.5 15
90.0338 13850 88
91.0179 5095.6 32
91.0416 5200 33
97.9791 6424.9 40
98.9996 14762.2 93
104.9563 4987.9 31
107.9903 52363.9 332
108.9839 4951 31
111.995 8295 52
113.974 8426.5 53
114.0106 7734.5 49
117.0448 20871 132
118.0527 13916.6 88
123.9949 21946.9 139
125.0027 36505.6 231
126.0105 2188.6 13
129.0213 4767.2 30
130.0052 3293.9 20
131.9669 4550.7 28
139.9898 157223.9 999
141.9514 13527.3 85
142.0055 20602.6 130
142.9592 19129.2 121
143.9669 5034.6 31
152.0134 7300.9 46
152.9974 9285.8 59
155.0006 4559.3 28
155.9848 6575 41
157.0165 3237.8 20
158.0003 3045.6 19
169.0162 5118.4 32
169.9465 4685.5 29
171.9619 21664.4 137
203.9518 11298.5 71
//
