ACCESSION: MSBNK-Eawag-EQ01120605
RECORD_TITLE: Benodanil; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11206

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: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I
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$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351
AC$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 6.793 min

MS$FOCUSED_ION: BASE_PEAK 216.1009
MS$FOCUSED_ION: PRECURSOR_M/Z 323.988
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 3.11.0.1

PK$SPLASH: splash10-0f8c-5190000000-bfb47dfabb2de92ddef0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.7
  52.0308 C4H4+ 1 52.0308 0.98
  64.0307 C5H4+ 1 64.0308 -0.49
  76.0307 C6H4+ 1 76.0308 -0.71
  77.0386 C6H5+ 1 77.0386 0.73
  80.0254 C5H4O+ 1 80.0257 -3.35
  92.0493 C6H6N+ 1 92.0495 -1.64
  94.0413 C6H6O+ 1 94.0413 -0.44
  95.0495 C6H7O+ 1 95.0491 3.44
  104.0257 C7H4O+ 1 104.0257 0
  105.0334 C7H5O+ 1 105.0335 -0.51
  108.057 C7H8O+ 1 108.057 0.69
  202.9352 C6H4I+ 1 202.9352 0.04
  220.946 C6H6IO+ 1 220.9458 0.87
  230.9293 C7H4IO+ 1 230.9301 -3.78
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0152 463886.4 9
  52.0308 2227063.8 45
  64.0307 1060200.4 21
  76.0307 15741994 322
  77.0386 2143637.2 43
  80.0254 574410.3 11
  92.0493 1412896 28
  94.0413 26432914 541
  95.0495 604421.2 12
  104.0257 5927629.5 121
  105.0334 7804636.5 159
  108.057 1364171.4 27
  202.9352 39336036 806
  220.946 2278829.8 46
  230.9293 48742976 999
//