MassBank Record: LU091203

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4-Aminobenzamide; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU091203
RECORD_TITLE: 4-Aminobenzamide; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 912
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1380
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1377

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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.658 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5757858.03125
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 2.99.2

PK$SPLASH: splash10-00di-2900000000-a74b3a4abd1729938222
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.67
  65.0385 C5H5+ 1 65.0386 -0.64
  68.0494 C4H6N+ 1 68.0495 -0.92
  86.0036 C6N+ 1 86.0025 12.7
  92.0495 C6H6N+ 1 92.0495 0.21
  94.0652 C6H8N+ 1 94.0651 0.56
  95.0492 C6H7O+ 1 95.0491 0.49
  110.0601 C6H8NO+ 1 110.06 0.86
  119.0605 C7H7N2+ 1 119.0604 1.02
  120.0444 C7H6NO+ 1 120.0444 0.34
  137.0709 C7H9N2O+ 1 137.0709 0.01
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0387 2504.8 1
  65.0385 11669.5 4
  68.0494 12422 5
  86.0036 37637.4 15
  92.0495 58430.9 23
  94.0652 512099.5 208
  95.0492 9879.3 4
  110.0601 23604.2 9
  119.0605 4186.8 1
  120.0444 2454728.8 999
  137.0709 297716.5 121
//