ACCESSION: MSBNK-CASMI_2016-SM808001
RECORD_TITLE: Benzamide; 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 8080

CH$NAME: Benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇NO
CH$EXACT_MASS: 121.05276
CH$SMILES: NC(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
CH$LINK: CAS 55-21-0
CH$LINK: CHEBI 28179
CH$LINK: KEGG C09815
CH$LINK: PUBCHEM CID:2331
CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2241
CH$LINK: COMPTOX DTXSID0021709

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 1.757 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 122.0599
MS$FOCUSED_ION: PRECURSOR_M/Z 122.06
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$SPLASH: splash10-05i0-3900000000-105f114ff019238e0401
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 2.55
  53.0388 C4H5+ 1 53.0386 4.05
  77.0385 C6H5+ 1 77.0386 -0.57
  79.0542 C6H7+ 1 79.0542 -0.15
  81.0335 C5H5O+ 1 81.0335 0
  94.0651 C6H8N+ 1 94.0651 -0.59
  95.0491 C6H7O+ 1 95.0491 -0.37
  104.0495 C7H6N+ 1 104.0495 0.15
  105.0335 C7H5O+ 1 105.0335 -0.38
  122.06 C7H8NO+ 1 122.06 -0.42
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  51.0231 57996.9 2
  53.0388 72325.4 3
  77.0385 357789.3 18
  79.0542 14270343 721
  81.0335 36873.8 1
  94.0651 34142.4 1
  95.0491 677402.8 34
  104.0495 88426.8 4
  105.0335 19760712 998
  122.06 19761862 999
//