ACCESSION: MSBNK-LCSB-LU121605
RECORD_TITLE: N-(2,4-Dimethylphenyl)acetamide; 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 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 7507
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7504
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 23271253.46875
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$SPLASH: splash10-0ab9-0900000000-830702827a6f10a70bca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.77
  67.0541 C5H7+ 1 67.0542 -1.75
  79.0542 C6H7+ 1 79.0542 -0.57
  81.0699 C6H9+ 1 81.0699 0.23
  91.0542 C7H7+ 1 91.0542 0.08
  94.0651 C6H8N+ 1 94.0651 0.26
  95.0491 C6H7O+ 1 95.0491 -0.29
  95.0855 C7H11+ 1 95.0855 0.1
  103.0542 C8H7+ 1 103.0542 0.12
  105.0699 C8H9+ 1 105.0699 0.48
  106.0652 C7H8N+ 1 106.0651 0.55
  107.0729 C7H9N+ 1 107.073 -0.56
  108.0569 C7H8O+ 1 108.057 -0.18
  120.0808 C8H10N+ 1 120.0808 0.07
  121.065 C8H9O+ 1 121.0648 1.98
  121.0887 C8H11N+ 1 121.0886 0.86
  122.0964 C8H12N+ 1 122.0964 -0.43
  123.0803 C8H11O+ 1 123.0804 -1.09
  131.0728 C9H9N+ 1 131.073 -0.89
  146.0963 C10H12N+ 1 146.0964 -1.14
  164.107 C10H14NO+ 1 164.107 -0.17
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0387 12040.6 1
  67.0541 22199.4 2
  79.0542 200180.3 18
  81.0699 10963.1 1
  91.0542 14281.5 1
  94.0651 16155 1
  95.0491 42133.4 3
  95.0855 69977.8 6
  103.0542 114321.7 10
  105.0699 1131139.1 104
  106.0652 518150.4 47
  107.0729 10798565 999
  108.0569 39650.1 3
  120.0808 37531 3
  121.065 10894.3 1
  121.0887 23434.3 2
  122.0964 6177337 571
  123.0803 147723.2 13
  131.0728 31187.4 2
  146.0963 30463.4 2
  164.107 65223.1 6
//