ACCESSION: MSBNK-Eawag-EQ01120608
RECORD_TITLE: Benodanil; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0fb9-9000000000-a27b746a90839063a14f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.65
  51.0228 C4H3+ 1 51.0229 -2.29
  52.0307 C4H4+ 1 52.0308 -1.73
  53.0385 C4H5+ 1 53.0386 -1.7
  66.0463 C5H6+ 1 66.0464 -1.15
  74.0148 C6H2+ 1 74.0151 -4.02
  75.023 C6H3+ 1 75.0229 0.96
  76.0307 C6H4+ 1 76.0308 -0.61
  77.0386 C6H5+ 1 77.0386 -0.26
  91.0177 C6H3O+ 1 91.0178 -1.53
  94.0412 C6H6O+ 1 94.0413 -0.77
  95.0492 C6H7O+ 1 95.0491 0.79
  104.0259 C7H4O+ 1 104.0257 2.57
  202.9347 C6H4I+ 1 202.9352 -2.82
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0151 36655388 521
  51.0228 3131114.2 44
  52.0307 1423227.2 20
  53.0385 1100259 15
  66.0463 3533085 50
  74.0148 539270.5 7
  75.023 1750648.8 24
  76.0307 70269488 999
  77.0386 5485884 77
  91.0177 884130.7 12
  94.0412 1728559.8 24
  95.0492 1120056.2 15
  104.0259 765519 10
  202.9347 1227994.8 17
//