MassBank Record: FIO00126



 Harmine; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00126
RECORD_TITLE: Harmine; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
DATE: 2016.01.19 (Created 2013.04.08)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB043_Harmine_neg_20eV_000013.txt

CH$NAME: Harmine CH$COMPOUND_CLASS: Natural Product; Alkaloid CH$FORMULA: C13H12N2O CH$EXACT_MASS: 212.09496 CH$SMILES: COc(c3)cc(n1)c(c3)c(c2)c(c(C)nc2)1 CH$IUPAC: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 CH$LINK: CAS 442-51-3 CH$LINK: CHEBI 28121 CH$LINK: KEGG C06538 CH$LINK: KNAPSACK C00001737 CH$LINK: NIKKAJI J11.378F CH$LINK: PUBCHEM 8768
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 196.064400 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0910000000-4a6e6c341c4868149774 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 196.064400 18933.000000 999 197.067700 2919.000000 154 198.070500 235.000000 12 211.087900 3738.000000 197 212.091000 635.000000 34 //