ACCESSION: MSBNK-Eawag-EQ01132607
RECORD_TITLE: 2,4-Dimethylaniline; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-056r-9800000000-3eabfed8b61a2820dcf4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.53
  53.0386 C4H5+ 1 53.0386 0.66
  65.0386 C5H5+ 1 65.0386 -0.27
  66.0467 C5H6+ 1 66.0464 4.19
  77.0386 C6H5+ 1 77.0386 0.66
  79.0543 C6H7+ 1 79.0542 0.41
  103.0543 C8H7+ 1 103.0542 0.64
  104.0623 C8H8+ 1 104.0621 2.65
  105.0699 C8H9+ 1 105.0699 0.2
  106.0652 C7H8N+ 1 106.0651 0.93
  107.0731 C7H9N+ 1 107.073 0.97
  120.0808 C8H10N+ 1 120.0808 -0.06
  122.0967 C8H12N+ 1 122.0964 2.32
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.023 4647917.5 94
  53.0386 6883836 139
  65.0386 3567080.8 72
  66.0467 825503.1 16
  77.0386 47417896 960
  79.0543 49309192 999
  103.0543 23966636 485
  104.0623 762029 15
  105.0699 21385580 433
  106.0652 26672898 540
  107.0731 30524848 618
  120.0808 674545.1 13
  122.0967 1733127.6 35
//