ACCESSION: MSBNK-Eawag-EQ01132606
RECORD_TITLE: 2,4-Dimethylaniline; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11326

CH$NAME: 2,4-Dimethylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁N
CH$EXACT_MASS: 121.0891
CH$SMILES: CC1=CC(=C(C=C1)N)C
CH$IUPAC: InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3
CH$LINK: CAS 95-68-1
CH$LINK: CHEBI 27840
CH$LINK: KEGG C11003
CH$LINK: PUBCHEM CID:7250
CH$LINK: INCHIKEY CZZZABOKJQXEBO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13869462

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-146
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.610 min

MS$FOCUSED_ION: BASE_PEAK 122.0964
MS$FOCUSED_ION: PRECURSOR_M/Z 122.0964
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0a4i-2900000000-5d4baa298cc51d0afec7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.37
  65.0388 C5H5+ 1 65.0386 4.19
  77.0386 C6H5+ 1 77.0386 -0.03
  79.0542 C6H7+ 1 79.0542 0.02
  103.0543 C8H7+ 1 103.0542 0.27
  105.0699 C8H9+ 1 105.0699 -0.02
  106.0652 C7H8N+ 1 106.0651 0.78
  107.073 C7H9N+ 1 107.073 0.26
  120.0806 C8H10N+ 1 120.0808 -1.84
  121.0888 C8H11N+ 1 121.0886 1.96
  122.0965 C8H12N+ 1 122.0964 0.2
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0386 3111719.5 32
  65.0388 626942.9 6
  77.0386 21683310 226
  79.0542 53039304 554
  103.0543 28925508 302
  105.0699 78161440 817
  106.0652 12163153 127
  107.073 95520160 999
  120.0806 1828422.5 19
  121.0888 920923.6 9
  122.0965 24773130 259
//