ACCESSION: UF022412
RECORD_TITLE: Aniline; 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 224
CH$NAME: Aniline
CH$NAME: Benzenamine
CH$NAME: $l^{1}-azanylbenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H7N
CH$EXACT_MASS: 93.05785
CH$SMILES: NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
CH$LINK: CAS 62-53-3
CH$LINK: CHEBI 17296
CH$LINK: HMDB HMDB03012
CH$LINK: KEGG C00292
CH$LINK: PUBCHEM CID:11228763
CH$LINK: INCHIKEY PAYRUJLWNCNPSJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5889
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 94.06479
MS$FOCUSED_ION: PRECURSOR_M/Z 94.06513
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  65.0384 3219.1 52
  66.0463 6860.5 112
  77.0385 60951 999
  93.0572 4399.1 72
  94.065 52353.3 858
