ACCESSION: MSBNK-Eawag-EQ01132603
RECORD_TITLE: 2,4-Dimethylaniline; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-6e0992c14cb908471ec6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0541 C6H7+ 1 79.0542 -1.04
  103.0544 C8H7+ 1 103.0542 1.75
  105.0699 C8H9+ 1 105.0699 0.56
  106.0653 C7H8N+ 1 106.0651 1.21
  107.073 C7H9N+ 1 107.073 0.61
  122.0965 C8H12N+ 1 122.0964 0.32
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.0541 2121376 6
  103.0544 988565.7 3
  105.0699 24005366 79
  106.0653 518807.6 1
  107.073 56548548 186
  122.0965 303476416 999
//