ACCESSION: MSBNK-LCSB-LU094703
RECORD_TITLE: 3-Amino-4-methylbenzamide; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 1995
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1994
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 3973074.8125
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$SPLASH: splash10-0a4i-0900000000-57db829a25c0e1f4c195
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.09
  93.0574 C6H7N+ 1 93.0573 0.55
  95.0855 C7H11+ 1 95.0855 0.24
  106.0652 C7H8N+ 1 106.0651 0.57
  108.0808 C7H10N+ 1 108.0808 -0.07
  109.0649 C7H9O+ 1 109.0648 0.66
  119.0605 C7H7N2+ 1 119.0604 0.64
  124.0758 C7H10NO+ 1 124.0757 0.79
  134.06 C8H8NO+ 1 134.06 0.02
  151.0866 C8H11N2O+ 1 151.0866 0.38
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.0542 34910.5 9
  93.0574 305591.9 80
  95.0855 4334.9 1
  106.0652 16754.1 4
  108.0808 3769042 999
  109.0649 11373.7 3
  119.0605 5706.4 1
  124.0758 35963.7 9
  134.06 181704.8 48
  151.0866 169287 44
//