ACCESSION: UF013703
RECORD_TITLE: 1-isopropyl-5-methyl-1H-indole-2,3-dione; APCI-ITFT; MS2; CE: 45; 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 137
CH$NAME: 1-isopropyl-5-methyl-1H-indole-2,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13NO2
CH$EXACT_MASS: 203.0946
CH$SMILES: O=C2c1cc(ccc1N(C2=O)C(C)C)C
CH$IUPAC: InChI=1S/C12H13NO2/c1-7(2)13-10-5-4-8(3)6-9(10)11(14)12(13)15/h4-7H,1-3H3
CH$LINK: PUBCHEM CID:2145522
CH$LINK: INCHIKEY SYJHSTNDLFUIMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1606080
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 369.35083
MS$FOCUSED_ION: PRECURSOR_M/Z 204.10191
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  162.0554 188739.2 999
