ACCESSION: UF028210
RECORD_TITLE: Phthalimide; APCI-ITFT; MS2; CE: 90; 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 90 (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: 7
PK$PEAK: m/z int. rel.int.
  92.0498 5535.1 70
  102.0342 3182.1 40
  116.0499 3840.2 48
  120.0448 8762.5 111
  130.0291 78454 999
  130.0404 74785.8 952
  148.0398 4841.1 61
