ACCESSION: MSBNK-Eawag-EQ368602
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-001i-0900000000-574a71dcc7f0b3f74693
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.72
  91.0542 C7H7+ 1 91.0542 0.04
  105.07 C8H9+ 1 105.0699 1.08
  109.0649 C7H9O+ 2 109.0648 0.72
  115.0543 C9H7+ 1 115.0542 0.64
  117.0573 C8H7N+ 1 117.0573 -0.01
  118.0653 C8H8N+ 1 118.0651 1.14
  119.0604 C7H7N2+ 1 119.0604 0.13
  130.0653 C9H8N+ 1 130.0651 1.03
  131.0728 C9H9N+ 2 131.073 -0.92
  132.0808 C9H10N+ 2 132.0808 0.03
  133.0886 C9H11N+ 2 133.0886 -0.23
  217.9675 C7H5ClNO3S+ 1 217.9673 0.65
  234.994 C7H8ClN2O3S+ 3 234.9939 0.61
  235.9783 C13HClN2O+ 1 235.9772 4.61
  348.0569 C16H15ClN3O2S+ 1 348.0568 0.31
  366.0676 C16H17ClN3O3S+ 1 366.0674 0.69
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0384 247410 1
  91.0542 5195656.5 28
  105.07 492365.4 2
  109.0649 919499.8 5
  115.0543 245047.3 1
  117.0573 6723065.5 37
  118.0653 400908 2
  119.0604 927458.7 5
  130.0653 825597.7 4
  131.0728 263183.1 1
  132.0808 179043968 999
  133.0886 2840083.5 15
  217.9675 1736144.5 9
  234.994 1030499.1 5
  235.9783 283629.3 1
  348.0569 391523.6 2
  366.0676 330734.7 1
//