ACCESSION: MSBNK-Keio_Univ-KO009022
RECORD_TITLE: Lumichrome; LC-ESI-IT; MS3; m/z: 243/200; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID L010
COMMENT: [MS2] KO009021

CH$NAME: Lumichrome
CH$NAME: 7,8-Dimethylalloxazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₀N₄O₂
CH$EXACT_MASS: 242.08038
CH$SMILES: O=C(N3)Nc(n1)c(C(=O)3)nc(c2)c(cc(C)c(C)2)1
CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
CH$LINK: CAS 1086-80-2
CH$LINK: CHEBI 17781
CH$LINK: CHEMPDB LUM
CH$LINK: KEGG C01727
CH$LINK: PUBCHEM 4864
CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70148600

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 243/200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0900000000-7191d09bf593ca7d2e32
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  144.9 2.69 6
  156.9 1.23 3
  172.1 439.75 999
  174.1 200.60 456
  182.2 10.62 24
  190.1 22.46 51
  200.1 24.66 56
  201.1 5.31 12
//