ACCESSION: MSBNK-Eawag-EQ368603
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-001i-1900000000-ab046a8849c404d9b308
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.41
  67.0541 C5H7+ 1 67.0542 -1.29
  91.0542 C7H7+ 1 91.0542 0.15
  105.0699 C8H9+ 1 105.0699 0.41
  106.0414 C7H6O+ 2 106.0413 0.41
  107.0491 C7H7O+ 2 107.0491 -0.01
  109.0648 C7H9O+ 2 109.0648 0.35
  115.0543 C9H7+ 1 115.0542 0.46
  117.0573 C8H7N+ 1 117.0573 -0.09
  118.0651 C8H8N+ 1 118.0651 -0.22
  119.0604 C7H7N2+ 1 119.0604 0.21
  126.0106 C6H5ClN+ 2 126.0105 0.93
  130.0652 C9H8N+ 1 130.0651 0.8
  131.0731 C9H9N+ 1 131.073 0.91
  132.0808 C9H10N+ 2 132.0808 -0.04
  133.0886 C9H11N+ 2 133.0886 -0.23
  138.9945 C7H4ClO+ 1 138.9945 -0.42
  148.0996 C9H12N2+ 1 148.0995 0.81
  154.0053 C7H5ClNO+ 2 154.0054 -0.7
  172.0161 C7H7ClNO2+ 2 172.016 0.62
  200.9407 C7H2ClO3S+ 1 200.9408 -0.44
  217.9675 C7H5ClNO3S+ 1 217.9673 0.83
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0386 1171786.1 9
  67.0541 159600.2 1
  91.0542 28962152 237
  105.0699 2322654.5 19
  106.0414 949260.2 7
  107.0491 759686.8 6
  109.0648 4019436 32
  115.0543 920731.3 7
  117.0573 27263870 223
  118.0651 2382333.2 19
  119.0604 4112278.8 33
  126.0106 202326 1
  130.0652 1127279.8 9
  131.0731 655329.7 5
  132.0808 121894512 999
  133.0886 2458628.2 20
  138.9945 170018.6 1
  148.0996 150558.4 1
  154.0053 766100.4 6
  172.0161 274106.1 2
  200.9407 368893.4 3
  217.9675 1338318.9 10
//