ACCESSION: MSBNK-CASMI_2012-SMI00151
RECORD_TITLE: 1-Isopropyl-5-methyl-1H-indole-2,3-dione; LC-APCI-ITFT; MS2; CE:90 HCD;
DATE: 2012.08.31 (Created 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
//