ACCESSION: MSBNK-UFZ-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$LINK: CHEMSPIDER 6550
CH$LINK: COMPTOX DTXSID3026514

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
//