MassBank Record: SM802401



 5-Methyl-1-(propan-2-yl)-1H-indole-2,3dione; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM802401
RECORD_TITLE: 5-Methyl-1-(propan-2-yl)-1H-indole-2,3dione; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8024

CH$NAME: 5-Methyl-1-(propan-2-yl)-1H-indole-2,3dione CH$NAME: F1707-0083 CH$NAME: 5-methyl-1-propan-2-ylindole-2,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H13NO2 CH$EXACT_MASS: 203.09463 CH$SMILES: CC(C)N1C(=O)C(=O)C2=CC(C)=CC=C12 CH$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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.756 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 204.1018 MS$FOCUSED_ION: PRECURSOR_M/Z 204.1019 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-03di-0920000000-7128d7b9243136baa2a1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0542 C6H7+ 1 79.0542 -0.34 89.0387 C7H5+ 1 89.0386 1.41 91.0542 C7H7+ 1 91.0542 -0.59 106.0651 C7H8N+ 1 106.0651 -0.21 116.0494 C8H6N+ 1 116.0495 -0.89 134.06 C8H8NO+ 1 134.06 -0.27 144.0444 C9H6NO+ 1 144.0444 0.08 144.0552 C8H6N3+ 1 144.0556 -2.8 162.0549 C9H8NO2+ 1 162.055 -0.59 180.0655 C9H10NO3+ 1 180.0655 0.04 194.0812 C10H12NO3+ 1 194.0812 0.14 204.1019 C12H14NO2+ 1 204.1019 0.07 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 79.0542 669136.7 2 89.0387 338120.9 1 91.0542 977856.8 3 106.0651 5157057 16 116.0494 1290736.9 4 134.06 2894757.2 9 144.0444 5483532.5 17 144.0552 594788.8 1 162.0549 319005440 999 180.0655 346962.4 1 194.0812 629265.8 1 204.1019 80996128 253 //