ACCESSION: MSBNK-Eawag-EQ368604
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3686
CH$NAME: Indapamide
CH$NAME: 4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H16ClN3O3S
CH$EXACT_MASS: 365.06009
CH$SMILES: CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N
CH$IUPAC: InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)
CH$LINK: CAS
26807-65-8
CH$LINK: CHEBI
5893
CH$LINK: PUBCHEM
CID:3702
CH$LINK: INCHIKEY
NDDAHWYSQHTHNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3574
CH$LINK: COMPTOX
DTXSID7044633
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 366.0667
MS$FOCUSED_ION: PRECURSOR_M/Z 366.0674
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00l6-4900000000-93f1cc6465f329fd111e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.89
63.0227 C5H3+ 1 63.0229 -3.44
65.0386 C5H5+ 1 65.0386 -0.25
67.0542 C5H7+ 1 67.0542 0.35
77.0385 C6H5+ 1 77.0386 -0.73
79.0542 C6H7+ 1 79.0542 0.17
89.0384 C7H5+ 1 89.0386 -1.65
90.0339 C6H4N+ 1 90.0338 0.72
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 -0.07
98.9995 C5H4Cl+ 1 98.9996 -0.65
103.0542 C8H7+ 1 103.0542 0.03
105.0699 C8H9+ 1 105.0699 0.22
106.0413 C7H6O+ 2 106.0413 0.22
106.0651 C7H8N+ 1 106.0651 -0.62
107.0491 C7H7O+ 2 107.0491 0.08
109.0648 C7H9O+ 2 109.0648 0.26
115.0543 C9H7+ 1 115.0542 0.46
116.0493 C8H6N+ 2 116.0495 -1.6
117.0573 C8H7N+ 1 117.0573 -0.26
118.0651 C8H8N+ 1 118.0651 -0.3
119.0604 C7H7N2+ 1 119.0604 0.13
124.052 C7H8O2+ 2 124.0519 0.56
126.0105 C6H5ClN+ 2 126.0105 0.37
130.0652 C9H8N+ 1 130.0651 0.65
131.073 C9H9N+ 1 131.073 0.6
132.0808 C9H10N+ 2 132.0808 -0.04
133.0762 C8H9N2+ 1 133.076 0.94
133.0886 C9H11N+ 2 133.0886 -0.16
136.979 C7H2ClO+ 1 136.9789 0.96
138.9945 C7H4ClO+ 1 138.9945 -0.14
142.9897 C6H4ClO2+ 1 142.9894 1.72
154.0053 C7H5ClNO+ 2 154.0054 -0.83
155.0005 C6H4ClN2O+ 2 155.0007 -1.33
172.0159 C7H7ClNO2+ 2 172.016 -0.54
181.9904 C7H4NO3S+ 2 181.9906 -1.27
200.9409 C7H2ClO3S+ 1 200.9408 0.9
217.9676 C7H5ClNO3S+ 1 217.9673 1.38
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
51.0228 127933.8 1
63.0227 167175.3 2
65.0386 4266946.5 60
67.0542 146965.9 2
77.0385 101206.6 1
79.0542 206696.2 2
89.0384 155507.1 2
90.0339 87843.5 1
90.0464 331876.3 4
91.0542 70068640 999
98.9995 387758.2 5
103.0542 392773.3 5
105.0699 4927523 70
106.0413 961808.4 13
106.0651 82222.2 1
107.0491 728239.1 10
109.0648 4608181 65
115.0543 1264294.8 18
116.0493 105010.8 1
117.0573 48932996 697
118.0651 5707136.5 81
119.0604 5341116 76
124.052 104912.6 1
126.0105 455347.6 6
130.0652 1292966.1 18
131.073 1478429.9 21
132.0808 58226948 830
133.0762 144016.6 2
133.0886 1132479.5 16
136.979 298271.8 4
138.9945 117926.6 1
142.9897 157138.1 2
154.0053 401421.8 5
155.0005 80166.5 1
172.0159 135180.1 1
181.9904 117980 1
200.9409 174354 2
217.9676 550052.1 7
//
