ACCESSION: UF020613
RECORD_TITLE: Isoquinoline; APCI-ITFT; MS2; CE: 150; 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 206
CH$NAME: Isoquinoline
CH$NAME: 2-Benzazine
CH$NAME: isoquinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H7N
CH$EXACT_MASS: 129.05785
CH$SMILES: C1=CC=C2C=NC=CC2=C1
CH$IUPAC: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
CH$LINK: CAS 119-65-3
CH$LINK: CHEBI 16092
CH$LINK: KEGG C06323
CH$LINK: PUBCHEM CID:8405
CH$LINK: INCHIKEY AWJUIBRHMBBTKR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8098
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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 130.06441
MS$FOCUSED_ION: PRECURSOR_M/Z 130.06513
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  77.0383 110622.6 493
  95.0487 80958.2 361
  102.046 10952.7 48
  103.0537 223921 999
  105.0442 59476.5 265
  128.0489 6997.1 31
  129.0442 4707.1 21
  130.0645 123171.2 549
