ACCESSION: MSBNK-LCSB-LU068703
RECORD_TITLE: Indapamide; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 687
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7871
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7868
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 365.0601
CH$SMILES: CC1CC2=C(C=CC=C2)N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
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: KEGG D00345
CH$LINK: PUBCHEM CID:3702
CH$LINK: INCHIKEY NDDAHWYSQHTHNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3574

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.072 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 366.0674
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 507902.53125
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 2.99.2

PK$SPLASH: splash10-001i-1900000000-bc8d75e09637855f0371
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.21
  91.0543 C7H7+ 1 91.0542 0.35
  103.0544 C8H7+ 2 103.0542 1.33
  105.0698 C8H9+ 2 105.0699 -0.44
  107.0491 C7H7O+ 3 107.0491 -0.57
  109.0648 C7H9O+ 3 109.0648 0.14
  115.0542 C9H7+ 3 115.0542 -0.48
  117.0573 C8H7N+ 3 117.0573 0.21
  118.0651 C8H8N+ 3 118.0651 -0.02
  119.0605 C7H7N2+ 3 119.0604 1.39
  130.0651 C9H8N+ 4 130.0651 -0.1
  131.073 C9H9N+ 3 131.073 0.73
  132.0808 C9H10N+ 3 132.0808 0.29
  133.0886 C9H11N+ 3 133.0886 0.19
  217.9674 C7H5ClNO3S+ 4 217.9673 0.49
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0386 6657.9 15
  91.0543 115495 261
  103.0544 2321 5
  105.0698 5951.5 13
  107.0491 3134.3 7
  109.0648 19664.8 44
  115.0542 4174.2 9
  117.0573 107132.9 242
  118.0651 12073.5 27
  119.0605 12058.3 27
  130.0651 10111.6 22
  131.073 4447.9 10
  132.0808 441904.5 999
  133.0886 10133.9 22
  217.9674 11507.4 26
//