ACCESSION: MSBNK-LCSB-LU020306
RECORD_TITLE: Benodanil; LC-ESI-QFT; MS2; CE: 90; 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 8370
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8367
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7909286.8125
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$SPLASH: splash10-002f-9000000000-fe2ce8145d64db1d8c33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.32
  51.023 C4H3+ 1 51.0229 1.1
  52.0308 C4H4+ 1 52.0308 0.14
  53.0022 C3HO+ 1 53.0022 0.59
  53.0386 C4H5+ 1 53.0386 0.51
  54.0464 C4H6+ 1 54.0464 -0.26
  55.0179 C3H3O+ 1 55.0178 0.48
  63.0228 C5H3+ 1 63.0229 -1.99
  64.0307 C5H4+ 1 64.0308 -0.71
  65.0021 C4HO+ 1 65.0022 -1.1
  65.0385 C5H5+ 1 65.0386 -1.34
  66.0464 C5H6+ 1 66.0464 -0.33
  75.0229 C6H3+ 1 75.0229 -0.36
  76.0307 C6H4+ 1 76.0308 -0.46
  77.0385 C6H5+ 1 77.0386 -0.75
  78.0464 C6H6+ 1 78.0464 0.04
  79.0179 C5H3O+ 1 79.0178 0.11
  79.0543 C6H7+ 1 79.0542 0.39
  80.0257 C5H4O+ 1 80.0257 0.01
  80.0495 C5H6N+ 1 80.0495 0.7
  81.0335 C5H5O+ 1 81.0335 0.06
  91.0179 C6H3O+ 1 91.0178 0.5
  91.0541 C7H7+ 1 91.0542 -0.85
  92.0257 C6H4O+ 1 92.0257 0.1
  92.0494 C6H6N+ 1 92.0495 -0.29
  93.0335 C6H5O+ 1 93.0335 -0.13
  94.0413 C6H6O+ 1 94.0413 -0.03
  95.0491 C6H7O+ 1 95.0491 -0.32
  96.0454 C5H6NO+ 1 96.0444 10.4
  104.0256 C7H4O+ 1 104.0257 -0.34
  105.0335 C7H5O+ 1 105.0335 0.22
  108.0569 C7H8O+ 1 108.057 -0.51
  178.0655 C13H8N+ 1 178.0651 1.85
  178.9353 C4H4I+ 1 178.9352 0.67
  196.076 C13H10NO+ 1 196.0757 1.7
  202.9353 C6H4I+ 1 202.9352 0.13
  219.9378 C6H5IO+ 1 219.938 -0.76
  220.9458 C6H6IO+ 1 220.9458 0.03
  230.9302 C7H4IO+ 1 230.9301 0.23
  231.9385 C7H5IO+ 1 231.938 2.23
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  50.015 15517.4 5
  51.023 10988.4 3
  52.0308 78395.5 26
  53.0022 37101.1 12
  53.0386 210733.8 70
  54.0464 63063.3 20
  55.0179 157950.4 52
  63.0228 18084.4 6
  64.0307 86180.1 28
  65.0021 15975.2 5
  65.0385 34948.4 11
  66.0464 444479.5 147
  75.0229 21678.8 7
  76.0307 2663811 885
  77.0385 36018 11
  78.0464 51343.9 17
  79.0179 128744.6 42
  79.0543 22547.5 7
  80.0257 24342.6 8
  80.0495 3128.2 1
  81.0335 956972.5 317
  91.0179 78706 26
  91.0541 5565.6 1
  92.0257 88394.6 29
  92.0494 42944.2 14
  93.0335 5000.6 1
  94.0413 3006729.5 999
  95.0491 262025 87
  96.0454 3413.5 1
  104.0256 64304.5 21
  105.0335 167863.5 55
  108.0569 67277 22
  178.0655 7307.4 2
  178.9353 8365.6 2
  196.076 12230.1 4
  202.9353 40892.6 13
  219.9378 14063.5 4
  220.9458 336530.5 111
  230.9302 374433 124
  231.9385 4821.1 1
//