ACCESSION: MSBNK-Eawag-EQ01120607
RECORD_TITLE: Benodanil; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-004i-9000000000-e21574f07167b51d15e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.65
  51.0228 C4H3+ 1 51.0229 -1.84
  52.0308 C4H4+ 1 52.0308 0.91
  53.0386 C4H5+ 1 53.0386 0.53
  63.0227 C5H3+ 1 63.0229 -3.04
  64.0306 C5H4+ 1 64.0308 -2.4
  66.0463 C5H6+ 1 66.0464 -1.38
  75.0231 C6H3+ 1 75.0229 1.67
  76.0307 C6H4+ 1 76.0308 -0.81
  77.0385 C6H5+ 1 77.0386 -1.45
  81.0337 C5H5O+ 1 81.0335 2.2
  91.0179 C6H3O+ 1 91.0178 0.81
  94.0412 C6H6O+ 1 94.0413 -0.93
  95.049 C6H7O+ 1 95.0491 -0.98
  104.0255 C7H4O+ 1 104.0257 -1.91
  105.0334 C7H5O+ 1 105.0335 -0.8
  202.9353 C6H4I+ 1 202.9352 0.26
  220.9455 C6H6IO+ 1 220.9458 -1.27
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.0151 13943465 144
  51.0228 1253958.9 12
  52.0308 2019810 20
  53.0386 1103986.4 11
  63.0227 593501.2 6
  64.0306 597556.6 6
  66.0463 4430280.5 45
  75.0231 569750.4 5
  76.0307 96665536 999
  77.0385 5587255 57
  81.0337 469632.5 4
  91.0179 2164934.2 22
  94.0412 7209487 74
  95.049 1315538.1 13
  104.0255 4625171.5 47
  105.0334 1219284.4 12
  202.9353 7550278.5 78
  220.9455 713704.4 7
//