ACCESSION: MSBNK-Eawag-EQ368656
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 364.0524
MS$FOCUSED_ION: PRECURSOR_M/Z 364.0528
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$SPLASH: splash10-004i-9100000000-d18afa355f919614b652
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -1.45
  56.9804 C2HS- 1 56.9804 -0.43
  57.9757 CNS- 1 57.9757 -0.06
  61.9706 NOS- 1 61.9706 0.19
  63.0115 C4HN- 1 63.0114 0.36
  63.9625 O2S- 1 63.9624 0.17
  65.0272 C4H3N- 1 65.0271 0.8
  65.9985 C3NO- 1 65.9985 0.19
  68.0142 C3H2NO- 1 68.0142 0.04
  76.0193 C5H2N- 1 76.0193 0.1
  77.9655 NO2S- 1 77.9655 -0.04
  78.9733 HNO2S- 1 78.9733 -0.1
  79.9812 H2NO2S- 1 79.9812 -0.04
  80.9651 HO3S- 1 80.9652 -1.22
  81.9757 C3NS- 1 81.9757 -0.41
  88.0192 C6H2N- 1 88.0193 -0.37
  89.0271 C6H3N- 1 89.0271 0.14
  90.0349 C6H4N- 1 90.0349 -0.59
  91.0302 C5H3N2- 1 91.0302 -0.24
  92.0142 C5H2NO- 1 92.0142 -0.08
  92.9981 C5HO2- 1 92.9982 -0.78
  93.9604 NO3S- 1 93.9604 -0.08
  103.0301 C6H3N2- 1 103.0302 -0.5
  105.022 C6H3NO- 2 105.022 -0.31
  106.006 C6H2O2- 1 106.006 -0.55
  107.9913 C5H2NS- 1 107.9913 0.06
  108.985 C6H2Cl- 1 108.9851 -0.65
  115.0302 C7H3N2- 1 115.0302 0.42
  116.0506 C8H6N- 1 116.0506 0.23
  119.025 C6H3N2O- 1 119.0251 -1.15
  120.0091 C6H2NO2- 2 120.0091 0.32
  120.0329 C6H4N2O- 2 120.0329 0.16
  120.993 C6HO3- 1 120.9931 -1.14
  123.9959 C6H3ClN- 2 123.996 -0.57
  125.0037 C6H4ClN- 2 125.0038 -0.6
  126.0116 C6H5ClN- 2 126.0116 0.16
  130.0661 C9H8N- 2 130.0662 -0.56
  131.0251 C7H3N2O- 2 131.0251 -0.12
  132.0327 C7H4N2O- 1 132.0329 -1.37
  140.9987 C6H4ClNO- 2 140.9987 0.21
  151.0069 C7H4ClN2- 3 151.0068 0.27
  153.9968 C6H4NO2S- 2 153.9968 0.11
  178.9921 C7H3N2O2S- 2 178.9921 0.38
  188.9657 C9HO3S- 2 188.9652 2.81
  214.9685 C7H4ClN2O2S- 3 214.9687 -1.11
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  50.0035 53629.6 2
  56.9804 125782 6
  57.9757 78739.3 4
  61.9706 3518493.8 185
  63.0115 163670.2 8
  63.9625 3303155.5 174
  65.0272 54581.8 2
  65.9985 126332.3 6
  68.0142 42713.7 2
  76.0193 20722.3 1
  77.9655 18945338 999
  78.9733 10903052 574
  79.9812 1917059.4 101
  80.9651 111428.5 5
  81.9757 62590.6 3
  88.0192 1268649.4 66
  89.0271 1056461.6 55
  90.0349 447849.5 23
  91.0302 505391.2 26
  92.0142 161604.9 8
  92.9981 20211 1
  93.9604 968058 51
  103.0301 145040.7 7
  105.022 983553.9 51
  106.006 19872.4 1
  107.9913 212741.4 11
  108.985 133990.2 7
  115.0302 1301993.8 68
  116.0506 738895.3 38
  119.025 45118.1 2
  120.0091 78041.4 4
  120.0329 131011 6
  120.993 39405.8 2
  123.9959 289976.5 15
  125.0037 167688.6 8
  126.0116 21643.7 1
  130.0661 404896.2 21
  131.0251 847911.7 44
  132.0327 47847.8 2
  140.9987 48031.7 2
  151.0069 369361.8 19
  153.9968 54997.8 2
  178.9921 289394.7 15
  188.9657 603703.8 31
  214.9685 59063.1 3
//