ACCESSION: MSBNK-CASMI_2016-SM808102
RECORD_TITLE: Benzanilide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8081

CH$NAME: Benzanilide
CH$NAME: N-phenylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₁NO
CH$EXACT_MASS: 197.08406
CH$SMILES: O=C(NC1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)
CH$LINK: CAS 93-98-1
CH$LINK: PUBCHEM CID:7168
CH$LINK: INCHIKEY ZVSKZLHKADLHSD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6900
CH$LINK: COMPTOX DTXSID9059096

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.334 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 198.091
MS$FOCUSED_ION: PRECURSOR_M/Z 198.0913
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 2.3.1

PK$SPLASH: splash10-0a4j-0900000000-0c85823e3992c1a333b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0388 C4H5+ 1 53.0386 3.98
  77.0384 C6H5+ 1 77.0386 -1.76
  79.0542 C6H7+ 1 79.0542 -0.53
  81.0335 C5H5O+ 1 81.0335 0.38
  92.0494 C6H6N+ 1 92.0495 -0.99
  94.0412 C6H6O+ 1 94.0413 -1.1
  95.0491 C6H7O+ 1 95.0491 -0.85
  104.0495 C7H6N+ 1 104.0495 0.07
  105.0334 C7H5O+ 1 105.0335 -1.04
  120.0443 C7H6NO+ 1 120.0444 -0.89
  180.0805 C13H10N+ 1 180.0808 -1.81
  198.0912 C13H12NO+ 1 198.0913 -0.95
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0388 107382.8 1
  77.0384 1685229.8 15
  79.0542 492146.5 4
  81.0335 153310.9 1
  92.0494 2326750 21
  94.0412 134187.4 1
  95.0491 2648883 24
  104.0495 209219.7 1
  105.0334 106383256 999
  120.0443 11802420 110
  180.0805 468792.1 4
  198.0912 101898600 956
//