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MassBank Record: LU121606

N-(2,4-Dimethylphenyl)acetamide; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: LU121606
RECORD_TITLE: N-(2,4-Dimethylphenyl)acetamide; LC-ESI-QFT; MS2; CE: 90; 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 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 7491
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7490

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 18678722.5
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$SPLASH: splash10-0a4i-0900000000-c1fba5dbc18b14859873
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.6
  67.0541 C5H7+ 1 67.0542 -1.4
  77.0383 C6H5+ 1 77.0386 -3.69
  79.0542 C6H7+ 1 79.0542 -0.28
  81.07 C6H9+ 1 81.0699 0.98
  91.0542 C7H7+ 1 91.0542 -0.17
  94.0653 C6H8N+ 1 94.0651 1.48
  95.0491 C6H7O+ 1 95.0491 -0.05
  95.0855 C7H11+ 1 95.0855 -0.06
  103.0543 C8H7+ 1 103.0542 0.27
  105.07 C8H9+ 1 105.0699 0.92
  106.0652 C7H8N+ 1 106.0651 0.91
  107.0729 C7H9N+ 1 107.073 -0.56
  108.0569 C7H8O+ 1 108.057 -0.6
  120.0808 C8H10N+ 1 120.0808 0.2
  121.0888 C8H11N+ 1 121.0886 1.49
  122.0964 C8H12N+ 1 122.0964 -0.24
  123.0803 C8H11O+ 1 123.0804 -1.22
  131.0728 C9H9N+ 1 131.073 -0.89
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0385 33462 3
  67.0541 25899.7 2
  77.0383 18647.2 1
  79.0542 356523.3 33
  81.07 13175.4 1
  91.0542 25026.9 2
  94.0653 18887.5 1
  95.0491 104376.7 9
  95.0855 48753.7 4
  103.0543 179666.1 17
  105.07 896632.7 85
  106.0652 1561452.8 148
  107.0729 10486229 999
  108.0569 40859.5 3
  120.0808 34133.5 3
  121.0888 20532.5 1
  122.0964 1917596.6 182
  123.0803 45806.3 4
  131.0728 14952.4 1
//

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