MassBank Record: LU094701

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3-Amino-4-methylbenzamide; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

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

ACCESSION: LU094701
RECORD_TITLE: 3-Amino-4-methylbenzamide; LC-ESI-QFT; MS2; CE: 15; 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 947
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2343
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2341

CH$NAME: 3-Amino-4-methylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H10N2O
CH$EXACT_MASS: 150.0793
CH$SMILES: CC1=C(N)C=C(C=C1)C(N)=O
CH$IUPAC: InChI=1S/C8H10N2O/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H2,10,11)
CH$LINK: CAS 19406-86-1
CH$LINK: PUBCHEM CID:88043
CH$LINK: INCHIKEY VYBKAZXQKUFAHG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 79429

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 4.498 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 151.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5011538.1875
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$SPLASH: splash10-0udi-0900000000-110bf114e9bb211f2340
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0808 C7H10N+ 1 108.0808 0.05
  119.0605 C7H7N2+ 1 119.0604 1.34
  120.0807 C8H10N+ 1 120.0808 -0.25
  121.0886 C8H11N+ 1 121.0886 0.04
  133.076 C8H9N2+ 1 133.076 -0.1
  134.0838 C8H10N2+ 1 134.0838 -0.19
  136.0758 C8H10NO+ 1 136.0757 0.79
  151.0866 C8H11N2O+ 1 151.0866 -0.26
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  108.0808 16146 2
  119.0605 7101.7 1
  120.0807 27957.2 5
  121.0886 100302.8 18
  133.076 40859.8 7
  134.0838 490035 88
  136.0758 7081.2 1
  151.0866 5517275.5 999
//