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MassBank Record: MSBNK-LCSB-LU020303

Benodanil; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU020303
RECORD_TITLE: Benodanil; 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 203
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8439
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8437
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Benodanil
CH$NAME: 2-iodo-N-phenylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H10INO
CH$EXACT_MASS: 322.9807
CH$SMILES: IC1=C(C=CC=C1)C(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)
CH$LINK: CAS 15310-01-7
CH$LINK: CHEBI 82052
CH$LINK: KEGG C18907
CH$LINK: PUBCHEM CID:27195
CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 25310

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 16.272 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 323.988
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10645221.0625
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$SPLASH: splash10-001i-1190000000-b980bab7fecf1619c3c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0308 C4H4+ 1 52.0308 0.14
  53.0386 C4H5+ 1 53.0386 0.87
  76.0311 C6H4+ 1 76.0308 4.25
  92.0495 C6H6N+ 1 92.0495 0.21
  94.0413 C6H6O+ 1 94.0413 0.3
  95.0492 C6H7O+ 1 95.0491 0.24
  104.0254 C7H4O+ 1 104.0257 -2.68
  105.0335 C7H5O+ 1 105.0335 0.44
  120.0444 C7H6NO+ 1 120.0444 0.34
  196.0756 C13H10NO+ 1 196.0757 -0.48
  197.0835 C13H11NO+ 1 197.0835 -0.06
  202.9351 C6H4I+ 1 202.9352 -0.39
  220.9458 C6H6IO+ 1 220.9458 -0.04
  230.9302 C7H4IO+ 1 230.9301 0.36
  305.9772 C13H9IN+ 1 305.9774 -0.74
  323.9882 C13H11INO+ 1 323.988 0.54
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  52.0308 10789.7 1
  53.0386 21036.4 2
  76.0311 27175 2
  92.0495 174606.8 17
  94.0413 1324961.2 134
  95.0492 80409.5 8
  104.0254 15888.3 1
  105.0335 881559.1 89
  120.0444 197585.7 19
  196.0756 14168.3 1
  197.0835 27964.2 2
  202.9351 28867.4 2
  220.9458 25543 2
  230.9302 9874184 999
  305.9772 24013.7 2
  323.9882 234113.5 23
//

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