MassBank Record: UF413602



 4-Aminobenzamide; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF413602
RECORD_TITLE: 4-Aminobenzamide; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4136

CH$NAME: 4-Aminobenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H8N2O CH$EXACT_MASS: 136.0637 CH$SMILES: NC(=O)C1=CC=C(N)C=C1 CH$IUPAC: InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10) CH$LINK: CAS 2835-68-9 CH$LINK: PUBCHEM CID:76079 CH$LINK: INCHIKEY QIKYZXDTTPVVAC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 68568
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.928 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1333 MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709 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 2.2.1
PK$SPLASH: splash10-00dl-4900000000-d25919fa2062268ad2f2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0389 C6H5+ 1 77.0386 3.78 81.0702 C6H9+ 1 81.0699 4.48 92.0498 C6H6N+ 1 92.0495 3.98 94.0655 C6H8N+ 1 94.0651 3.59 110.0605 C6H8NO+ 1 110.06 4.57 120.0449 C7H6NO+ 1 120.0444 3.95 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 77.0389 22995.2 27 81.0702 2271.8 2 92.0498 234854.1 281 94.0655 192121.8 230 110.0605 22168.3 26 120.0449 832464.8 999 //