MassBank Record: SMI00152



 1-Isopropyl-5-methyl-1H-indole-2,3-dione; LC-APCI-ITFT; MS2; CE:120 HCD; 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SMI00152
RECORD_TITLE: 1-Isopropyl-5-methyl-1H-indole-2,3-dione; LC-APCI-ITFT; MS2; CE:120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 HCD AC$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$SPLASH: splash10-05pc-9700000000-0866461fd976f46f8542 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 53.0378 26509.8 109 65.0378 27455.4 113 77.0378 39894.7 165 79.0535 161368.8 666 89.0379 241992.2 999 90.0331 13942.1 58 91.0535 135562 560 95.0485 50924.6 210 104.0488 7467.2 31 105.0440 34214.1 141 106.0644 139423 576 107.0484 9779.6 40 116.0488 222707.9 919 119.0359 12162.9 50 119.0597 9203.4 38 132.0437 9189.4 38 134.0593 33497.7 138 144.0437 28552.5 118 144.0550 12241.4 51 162.0544 61381.5 253 //

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