MassBank Record: LU094704

Home Search Record Index Data Privacy Imprint

3-Amino-4-methylbenzamide; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

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

ACCESSION: LU094704
RECORD_TITLE: 3-Amino-4-methylbenzamide; LC-ESI-QFT; MS2; CE: 60; 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_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1986
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1985

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 3.845 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 4337996.3125
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$SPLASH: splash10-0a4i-3900000000-edd476f3fc53338cfd37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.18
  66.0463 C5H6+ 1 66.0464 -1.14
  67.0542 C5H7+ 1 67.0542 -0.14
  79.0542 C6H7+ 1 79.0542 -0.48
  80.0495 C5H6N+ 1 80.0495 0.51
  81.0699 C6H9+ 1 81.0699 0.14
  91.0542 C7H7+ 1 91.0542 0.24
  92.0492 C6H6N+ 1 92.0495 -2.53
  93.0574 C6H7N+ 1 93.0573 0.55
  95.0492 C6H7O+ 1 95.0491 0.16
  106.0652 C7H8N+ 1 106.0651 0.57
  107.0492 C7H7O+ 1 107.0491 0.09
  107.073 C7H9N+ 1 107.073 0.11
  108.0808 C7H10N+ 1 108.0808 0
  109.0648 C7H9O+ 1 109.0648 -0.18
  110.0602 C6H8NO+ 1 110.06 1.55
  119.0605 C7H7N2+ 1 119.0604 0.83
  124.0758 C7H10NO+ 1 124.0757 0.55
  134.0601 C8H8NO+ 1 134.06 0.14
  151.0866 C8H11N2O+ 1 151.0866 -0.23
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0386 9182.2 3
  66.0463 3399.3 1
  67.0542 3254.8 1
  79.0542 15244.4 6
  80.0495 3825 1
  81.0699 6253.1 2
  91.0542 132642.5 52
  92.0492 2930.8 1
  93.0574 902786 358
  95.0492 4691.9 1
  106.0652 62636.7 24
  107.0492 2674.9 1
  107.073 5299.8 2
  108.0808 2518945.2 999
  109.0648 30078.2 11
  110.0602 3121.9 1
  119.0605 19126.6 7
  124.0758 70630.2 28
  134.0601 125949.4 49
  151.0866 18927.9 7
//