MassBank Record: UA007001



 Isoquinolone; LC-ESI-QFT; MS2; CE: 61.67%; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA007001
RECORD_TITLE: Isoquinolone; LC-ESI-QFT; MS2; CE: 61.67%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 70

CH$NAME: Isoquinolone CH$NAME: 1-Hydroxyisoquinoline CH$NAME: 2H-isoquinolin-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7NO CH$EXACT_MASS: 145.0528 CH$SMILES: c1ccc2c(c1)ccnc2O CH$IUPAC: InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11) CH$LINK: CAS 491-30-5 CH$LINK: CHEBI 18350 CH$LINK: KEGG C06324 CH$LINK: PUBCHEM CID:10284 CH$LINK: INCHIKEY VDBNYAPERZTOOF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9864
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 61.67 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 20.419 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 146.0598 MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-0002-0900000000-a63a074fb2b40b32231d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0385 C6H5+ 1 77.0386 -0.42 91.0542 C7H7+ 1 91.0542 -0.78 103.0542 C8H7+ 1 103.0542 -0.08 119.0491 C8H7O+ 1 119.0491 -0.47 128.0495 C9H6N+ 1 128.0495 -0.1 129.0447 C8H5N2+ 1 129.0447 0.16 146.06 C9H8NO+ 1 146.06 -0.47 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 77.0385 2176455.2 11 91.0542 2924051.5 16 103.0542 2257101.2 12 119.0491 1896903.1 10 128.0495 69946688 383 129.0447 4229244 23 146.06 182195504 999 //