MassBank Record: SM808001



 Benzamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //