ACCESSION: UF028212
RECORD_TITLE: Phthalimide; APCI-ITFT; MS2; CE: 120; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, 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 282
CH$NAME: Phthalimide
CH$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$INSTRUMENT_TYPE: APCI-ITFT
AC$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 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.5 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 163.0385
MS$FOCUSED_ION: PRECURSOR_M/Z 148.0393
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0387 2609.5 39
  75.0231 6004.6 90
  76.0184 1013.5 15
  78.0341 1213.5 18
  89.0389 1721.4 26
  92.0498 1825.1 27
  102.0341 19237.2 291
  116.0498 2574.8 38
  120.0447 6603.1 99
  130.0291 10322 156
  130.0404 65965.9 999
