ACCESSION: MSBNK-Eawag-EQ01120609
RECORD_TITLE: Benodanil; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0ufr-9000000000-0c51ee0a7d7b3dc0ef37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.8
  51.0229 C4H3+ 1 51.0229 -0.34
  52.0307 C4H4+ 1 52.0308 -0.85
  53.0385 C4H5+ 1 53.0386 -1.77
  65.0021 C4HO+ 1 65.0022 -1.1
  66.0464 C5H6+ 1 66.0464 0.23
  74.0152 C6H2+ 1 74.0151 0.83
  75.0228 C6H3+ 1 75.0229 -1.28
  76.0307 C6H4+ 1 76.0308 -0.51
  77.0385 C6H5+ 1 77.0386 -0.96
  94.0411 C6H6O+ 1 94.0413 -2.23
  95.0492 C6H7O+ 1 95.0491 0.31
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  50.0151 46240288 999
  51.0229 7166946 154
  52.0307 1855363.8 40
  53.0385 1544167.9 33
  65.0021 1195021.2 25
  66.0464 2140135.8 46
  74.0152 1714232.4 37
  75.0228 2577528.2 55
  76.0307 32792060 708
  77.0385 2867372.8 61
  94.0411 836506.9 18
  95.0492 1033364.6 22
//