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
//