MassBank Record: SMI00151



 1-Isopropyl-5-methyl-1H-indole-2,3-dione; LC-APCI-ITFT; MS2; CE:90 HCD; 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SMI00151
RECORD_TITLE: 1-Isopropyl-5-methyl-1H-indole-2,3-dione; LC-APCI-ITFT; MS2; CE:90 HCD;
DATE: 2012.08.31 (2012.08.31)
AUTHORS: , S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland
LICENSE: CC BY
COPYRIGHT: CASMI2012
PUBLICATION: Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517–38. DOI:10.3390/metabo3030517
COMMENT: http://casmi-contest.org/challenges-cat1-2.shtml
COMMENT: CASMI2012 LC Challenge 15

CH$NAME: 1-Isopropyl-5-methyl-1H-indole-2,3-dione CH$COMPOUND_CLASS: N/A; Unknown for CASMI CH$FORMULA: C12H13NO2 CH$EXACT_MASS: 203.095 CH$SMILES: CC1=CC2=C(C=C1)N(C(=O)C2=O)C(C)C CH$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: CHEMSPIDER 1606080 CH$LINK: INCHIKEY SYJHSTNDLFUIMT-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID00891495
AC$INSTRUMENT: LTQ-Orbitrap AC$INSTRUMENT_TYPE: LC-APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 HCD AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: RETENTION_TIME 13.08 min
MS$FOCUSED_ION: PRECURSOR_M/Z 204.101 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-1900000000-a03a1f21d3f4906c72a3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 53.0377 8214.1 12 65.0377 7046.1 10 77.0378 13257.2 19 79.0535 115535.4 165 89.0378 46605.6 67 91.0535 111792.4 160 95.0484 11023.3 16 105.0440 7746.7 11 106.0643 277322 397 107.0484 14463.9 21 109.0640 10810.2 15 116.0487 243716 349 119.0358 9004.2 13 119.0596 22445.7 32 132.0436 10040 14 134.0593 111833.4 160 144.0436 153919.1 220 144.0548 45618.9 65 147.0671 10474.7 15 162.0542 697726.9 999 //

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