ACCESSION: UF025311
RECORD_TITLE: 7H-Purin-6-amine; 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 253
CH$NAME: 7H-Purin-6-amine
CH$NAME: 7H-adenine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H5N5
CH$EXACT_MASS: 135.05450
CH$SMILES: NC1=C2N=CNC2=NC=N1
CH$IUPAC: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
CH$LINK: CAS 5426-35-7
CH$LINK: CHEBI 16708
CH$LINK: HMDB HMDB00034
CH$LINK: KEGG C00147
CH$LINK: PUBCHEM CID:190
CH$LINK: INCHIKEY GFFGJBXGBJISGV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 185
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$FOCUSED_ION: BASE_PEAK 136.0618
MS$FOCUSED_ION: PRECURSOR_M/Z 136.06177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  67.0291 2964.3 17
  82.04 1366.3 8
  92.0244 23358.8 138
  94.0401 12784.9 75
  109.0509 19071 113
  119.0353 168587.2 999
  136.0618 84008.8 497
