ACCESSION: MSBNK-CASMI_2012-SMI00152
RECORD_TITLE: 1-Isopropyl-5-methyl-1H-indole-2,3-dione; LC-APCI-ITFT; MS2; CE:120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 HCD
AC$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
//