ACCESSION: MSBNK-Eawag-EQ01120604
RECORD_TITLE: Benodanil; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001i-1090000000-64d7a6c65f00d2654314
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0306 C4H4+ 1 52.0308 -2.1
  76.0305 C6H4+ 1 76.0308 -2.72
  77.0386 C6H5+ 1 77.0386 0.83
  92.0494 C6H6N+ 1 92.0495 -1.06
  94.0413 C6H6O+ 1 94.0413 -0.52
  104.0255 C7H4O+ 1 104.0257 -1.32
  105.0335 C7H5O+ 1 105.0335 -0.22
  108.057 C7H8O+ 1 108.057 -0.09
  120.0441 C7H6NO+ 1 120.0444 -2.08
  202.9352 C6H4I+ 1 202.9352 -0.34
  230.9299 C7H4IO+ 1 230.9301 -1.07
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  52.0306 1370604 11
  76.0305 1081734.9 8
  77.0386 943160.6 7
  92.0494 1891882.6 15
  94.0413 17038210 139
  104.0255 2577459 21
  105.0335 8982890 73
  108.057 962427.6 7
  120.0441 1086133.1 8
  202.9352 24027138 196
  230.9299 121907376 999
//