ACCESSION: UF022610
RECORD_TITLE: 1H-Indazole; 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 226
CH$NAME: 1H-Indazole
CH$NAME: 1H-indazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H6N2
CH$EXACT_MASS: 118.05310
CH$SMILES: N1N=CC2=CC=CC=C12
CH$IUPAC: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
CH$LINK: CAS 271-44-3
CH$LINK: PUBCHEM CID:9221
CH$LINK: INCHIKEY BAXOFTOLAUCFNW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8866
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 119.06012
MS$FOCUSED_ION: PRECURSOR_M/Z 119.06037
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  65.0385 48044.5 112
  91.0542 5115.2 12
  92.0494 182902.3 429
  118.0525 1078.8 2
  119.0602 425695.9 999
