ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 1606080
CH$LINK: COMPTOX DTXSID00891495

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//