MassBank Record: KO009023

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Lumichrome; LC-ESI-IT; MS3; m/z: 243/172; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: KO009023
RECORD_TITLE: Lumichrome; LC-ESI-IT; MS3; m/z: 243/172; [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$EXACT_MASS: 242.0803799999999910141923464834690093994140625
CH$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$LINK: COMPTOX DTXSID70148600
CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N
CH$LINK: KEGG C01727
CH$LINK: PUBCHEM 4864

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$FOCUSED_ION: PRECURSOR_M/Z 243/172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-006w-0900000000-20e750a5b50018d8766c
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  145.1 36.62 999
  149.1 1.69 46
  172.0 12.81 349
  173.1 18.00 491
  190.0 28.11 767
//