ACCESSION: UF025410
RECORD_TITLE: N-Methylaniline; APCI-ITFT; MS2; CE: 90; 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 254
CH$NAME: N-Methylaniline
CH$NAME: N-methylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H9N
CH$EXACT_MASS: 107.07350
CH$SMILES: CNC1=CC=CC=C1
CH$IUPAC: InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
CH$LINK: CAS 100-61-8
CH$LINK: CHEBI 15733
CH$LINK: KEGG C02299
CH$LINK: PUBCHEM CID:7515
CH$LINK: INCHIKEY AFBPFSWMIHJQDM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7234
AC$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 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.5 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 93.05709
MS$FOCUSED_ION: PRECURSOR_M/Z 108.08078
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  91.0544 6299.7 6
  92.0496 1662 1
  93.0574 907823.3 999
  106.0652 5232.1 5
  107.0731 1735.1 1
  108.0808 163971.2 180
