ACCESSION: UF023811
RECORD_TITLE: o-Toluidine; APCI-ITFT; MS2; CE: 105; 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 238
CH$NAME: o-Toluidine
CH$NAME: 2-Methylaniline
CH$NAME: 2-methylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H9N
CH$EXACT_MASS: 107.07350
CH$SMILES: CC1=CC=CC=C1N
CH$IUPAC: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3
CH$LINK: CAS 95-53-4
CH$LINK: KEGG C14403
CH$LINK: PUBCHEM CID:7242
CH$LINK: INCHIKEY RNVCVTLRINQCPJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13854136
AC$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 105 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 108.08047
MS$FOCUSED_ION: PRECURSOR_M/Z 108.08078
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  65.0385 12425.8 56
  79.0542 1622.7 7
  91.0542 220828.5 999
  93.0572 77128.7 348
  107.0491 6595.1 29
  108.0807 49409.4 223
  119.0603 4020.6 18
