MassBank MassBank Search Contents Download

MassBank Record: MSBNK-LCSB-LU068005

2-Amino-N-(1-methylethyl)benzamide; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU068005
RECORD_TITLE: 2-Amino-N-(1-methylethyl)benzamide; LC-ESI-QFT; MS2; CE: 75; 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 6352
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6351
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 4206745.6875
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$SPLASH: splash10-00dl-6900000000-247498728d133dc20db8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.45
  72.0444 C3H6NO+ 1 72.0444 0.4
  79.0544 C6H7+ 1 79.0542 2.11
  92.0495 C6H6N+ 1 92.0495 0.65
  110.0601 C6H8NO+ 1 110.06 0.76
  120.0445 C7H6NO+ 1 120.0444 0.89
  122.0726 C8H10O+ 1 122.0726 0.23
  137.0119 C9HN2+ 1 137.0134 -11.2
  139.999 C8N2O+ 1 140.0005 -10.62
  151.0274 C10H3N2+ 1 151.0291 -11.13
  151.9993 C9N2O+ 1 152.0005 -8.17
  155.0224 C9H3N2O+ 1 155.024 -10.01
  169.0382 C10H5N2O+ 1 169.0396 -8.3
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0386 66721 165
  72.0444 1933.2 4
  79.0544 1601.3 3
  92.0495 301127.8 744
  110.0601 7385.1 18
  120.0445 403883.2 999
  122.0726 4662.6 11
  137.0119 38608.3 95
  139.999 5019.6 12
  151.0274 4838.8 11
  151.9993 1949.9 4
  155.0224 28869.1 71
  169.0382 3898.7 9
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo