ACCESSION: MSBNK-Eawag-EQ01132609
RECORD_TITLE: 2,4-Dimethylaniline; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0ufr-9100000000-cde0425e1da0ac063b3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.69
  51.0229 C4H3+ 1 51.0229 0.09
  53.0386 C4H5+ 1 53.0386 0.51
  63.0229 C5H3+ 1 63.0229 -0.96
  65.0386 C5H5+ 1 65.0386 0.91
  66.0464 C5H6+ 1 66.0464 0.03
  77.0386 C6H5+ 1 77.0386 0.27
  78.0465 C6H6+ 1 78.0464 1.12
  79.0542 C6H7+ 1 79.0542 0.12
  80.0493 C5H6N+ 1 80.0495 -2.16
  89.0385 C7H5+ 1 89.0386 -0.43
  103.0544 C8H7+ 1 103.0542 1.6
  106.0652 C7H8N+ 1 106.0651 0.71
  107.073 C7H9N+ 1 107.073 0.9
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0152 1028711.9 22
  51.0229 45608148 999
  53.0386 11352479 248
  63.0229 551636.4 12
  65.0386 5128948.5 112
  66.0464 1183226.8 25
  77.0386 39824240 872
  78.0465 1002295.6 21
  79.0542 10733076 235
  80.0493 767348.7 16
  89.0385 1996152.8 43
  103.0544 3483893.8 76
  106.0652 15425775 337
  107.073 934041.7 20
//