ACCESSION: UF020412
RECORD_TITLE: N,N-Dimethylaniline; APCI-ITFT; MS2; CE: 120; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.28
AUTHORS: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 204
CH$NAME: N,N-Dimethylaniline
CH$NAME: N,N-dimethylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H11N
CH$EXACT_MASS: 121.08915
CH$SMILES: CN(C)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
CH$LINK: CAS 121-69-7
CH$LINK: CHEBI 16269
CH$LINK: HMDB HMDB01020
CH$LINK: KEGG C02846
CH$LINK: PUBCHEM CID:949
CH$LINK: INCHIKEY JLTDJTHDQAWBAV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 924
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 107.07236
MS$FOCUSED_ION: PRECURSOR_M/Z 122.09643
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  66.0462 2460.2 5
  77.0384 5627.1 12
  79.054 5236.2 11
  94.041 1063.7 2
  94.0648 2321.7 4
  95.0489 6136.6 13
  105.0444 3506.9 7
  106.0647 468190.3 999
  107.0725 350605.1 748
  120.0803 14853.7 31
  121.0881 3425.1 7
  122.096 11587.5 24
