MassBank Record: UA002001



 1H-Isoindole-1,3(2H)-dione; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA002001
RECORD_TITLE: 1H-Isoindole-1,3(2H)-dione; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 20

CH$NAME: 1H-Isoindole-1,3(2H)-dione CH$NAME: isoindole-1,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H5NO2 CH$EXACT_MASS: 147.0320 CH$SMILES: c1ccc2c(c1)C(=O)NC2=O CH$IUPAC: InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11) CH$LINK: CAS 85-41-6 CH$LINK: PUBCHEM CID:6809 CH$LINK: INCHIKEY XKJCHHZQLQNZHY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6550
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME N/A AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME N/A min AC$CHROMATOGRAPHY: SOLVENT A methanol AC$CHROMATOGRAPHY: SOLVENT B N/A
MS$FOCUSED_ION: BASE_PEAK 148.0393 MS$FOCUSED_ION: PRECURSOR_M/Z 148.0393 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3
PK$SPLASH: splash10-001i-0900000000-1d916f925f796301cd3b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 80.022 H4N2O3+ 1 80.0216 4.71 101.0381 C8H5+ 1 101.0386 -4.32 130.0287 C8H4NO+ 1 130.0287 -0.54 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 80.022 6100.6 7 101.0381 6595.4 7 130.0287 860983.7 999 //