ACCESSION: MSBNK-LCSB-LU068003
RECORD_TITLE: 2-Amino-N-(1-methylethyl)benzamide; 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 680
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6378
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6375
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Amino-N-(1-methylethyl)benzamide
CH$NAME: 2-Amino-n-isopropylbenzamide
CH$NAME: 2-amino-N-propan-2-ylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₄N₂O
CH$EXACT_MASS: 178.1106
CH$SMILES: CC(C)NC(=O)C1=C(N)C=CC=C1
CH$IUPAC: InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13)
CH$LINK: CAS 30391-89-0
CH$LINK: PUBCHEM CID:94411
CH$LINK: INCHIKEY FWQYJOPJMIEKHZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 85202

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 12.156 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 179.1179
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4490730.9375
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$SPLASH: splash10-00di-0900000000-ca389f8009a9faca982e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.26
  72.0443 C3H6NO+ 1 72.0444 -0.98
  92.0495 C6H6N+ 1 92.0495 0.32
  120.0444 C7H6NO+ 1 120.0444 0.25
  137.0118 C9HN2+ 1 137.0134 -11.86
  151.0273 C10H3N2+ 1 151.0291 -11.84
  155.0223 C9H3N2O+ 1 155.024 -11.19
  165.0067 C10HN2O+ 1 165.0083 -10.06
  169.038 C10H5N2O+ 1 169.0396 -9.47
  179.1181 C10H15N2O+ 1 179.1179 0.93
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0386 2780 4
  72.0443 4371.5 6
  92.0495 24261.4 36
  120.0444 658640.8 999
  137.0118 51938.6 78
  151.0273 6643.9 10
  155.0223 34122.6 51
  165.0067 28438.8 43
  169.038 4815.8 7
  179.1181 2603 3
//