MassBank Record: SM809901



 2-Nitrobenzamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM809901
RECORD_TITLE: 2-Nitrobenzamide; 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 8099

CH$NAME: 2-Nitrobenzamide CH$NAME: 2-Nitrobenzamid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H6N2O3 CH$EXACT_MASS: 166.03784 CH$SMILES: NC(=O)C1=C(C=CC=C1)[N+]([O-])=O CH$IUPAC: InChI=1S/C7H6N2O3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H,(H2,8,10) CH$LINK: CAS 610-15-1 CH$LINK: PUBCHEM CID:11876 CH$LINK: INCHIKEY KLGQWSOYKYFBTR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 11178542
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.946 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 117.0909 MS$FOCUSED_ION: PRECURSOR_M/Z 167.0451 MS$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: splash10-0udi-2900000000-b4968c80a794a687cb36 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0153 C4H2+ 1 50.0151 4.77 51.0232 C4H3+ 1 51.0229 4.57 52.0184 C3H2N+ 1 52.0182 4.87 76.031 C6H4+ 1 76.0308 2.73 78.0338 C5H4N+ 1 78.0338 0.26 81.0335 C5H5O+ 1 81.0335 -0.47 92.0257 C6H4O+ 1 92.0257 -0.02 96.0444 C5H6NO+ 1 96.0444 0.14 120.0205 C7H4O2+ 1 120.0206 -0.66 150.0186 C7H4NO3+ 1 150.0186 0.04 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 50.0153 332681.1 23 51.0232 1177739.8 83 52.0184 26185.3 1 76.031 22813.9 1 78.0338 1824839.5 129 81.0335 18824.8 1 92.0257 74763.5 5 96.0444 41429.5 2 120.0205 23742.8 1 150.0186 14099669 999 //