ACCESSION: UF020307
RECORD_TITLE: 1-Methylpyrrole; APCI-ITFT; MS2; CE: 45; 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 203
CH$NAME: 1-Methylpyrrole
CH$NAME: 1-methylpyrrole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H7N
CH$EXACT_MASS: 81.05785
CH$SMILES: CN1C=CC=C1
CH$IUPAC: InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
CH$LINK: CAS 96-54-8
CH$LINK: PUBCHEM CID:7304
CH$LINK: INCHIKEY OXHNLMTVIGZXSG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7031
AC$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 45 (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 82.0647
MS$FOCUSED_ION: PRECURSOR_M/Z 82.06513
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  67.0416 3285.8 8
  80.0494 1208.8 3
  82.065 388577.9 999
