ACCESSION: MSBNK-LCSB-LU121604
RECORD_TITLE: N-(2,4-Dimethylphenyl)acetamide; LC-ESI-QFT; MS2; CE: 60; 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 1216
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7517
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7515
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: N-(2,4-Dimethylphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃NO
CH$EXACT_MASS: 163.0997
CH$SMILES: CC(=O)NC1=CC=C(C)C=C1C
CH$IUPAC: InChI=1S/C10H13NO/c1-7-4-5-10(8(2)6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12)
CH$LINK: CAS 2050-43-3
CH$LINK: PUBCHEM CID:16303
CH$LINK: INCHIKEY PJEIIBXJUDOMAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15469

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 14.390 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 164.107
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16172380.8125
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$SPLASH: splash10-00di-0900000000-c4043aa035bb260cbff5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.86
  91.0542 C7H7+ 1 91.0542 -0.42
  95.0856 C7H11+ 1 95.0855 0.5
  103.0542 C8H7+ 1 103.0542 -0.4
  105.0699 C8H9+ 1 105.0699 0.48
  106.0651 C7H8N+ 1 106.0651 -0.1
  107.0729 C7H9N+ 1 107.073 -0.2
  108.0569 C7H8O+ 1 108.057 -0.74
  120.0809 C8H10N+ 1 120.0808 1.15
  121.0888 C8H11N+ 1 121.0886 1.3
  122.0964 C8H12N+ 1 122.0964 -0.49
  123.0803 C8H11O+ 1 123.0804 -1.09
  131.073 C9H9N+ 1 131.073 0.63
  146.0964 C10H12N+ 1 146.0964 -0.41
  164.107 C10H14NO+ 1 164.107 0.02
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  79.0542 48717.9 4
  91.0542 14075.4 1
  95.0856 52468.8 4
  103.0542 28340.3 2
  105.0699 707065.7 66
  106.0651 89461.8 8
  107.0729 5089860.5 482
  108.0569 19961.2 1
  120.0809 20235.7 1
  121.0888 18800.2 1
  122.0964 10544348 999
  123.0803 240038.9 22
  131.073 33604.1 3
  146.0964 103194.4 9
  164.107 521831.5 49
//