MassBank Record: FIO00113



 Harman; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00113
RECORD_TITLE: Harman; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 2013.03.13)
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] CB042_Harman_pos_40eV_CB000019.txt

CH$NAME: Harman CH$COMPOUND_CLASS: Natural Product; Alkaloid CH$FORMULA: C12H10N2 CH$EXACT_MASS: 182.08440 CH$SMILES: Cc(n3)c(n1)c(cc3)c(c2)c(ccc2)1 CH$IUPAC: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 CH$LINK: CAS 486-84-0 CH$LINK: CHEBI 5623 CH$LINK: KEGG C09209 CH$LINK: KNAPSACK C00001736 CH$LINK: NIKKAJI J1.550D CH$LINK: PUBCHEM 11400
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 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 115.054700 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0900000000-6222b796373c7d683edd PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 115.054700 97565.000000 999 116.057300 5953.000000 61 128.062200 1486.000000 15 129.069900 2119.000000 22 140.049700 4378.000000 45 141.057300 5880.000000 60 142.065300 10817.000000 111 143.068800 1181.000000 12 154.065400 3164.000000 32 155.072500 2151.000000 22 156.080600 1904.000000 19 167.060700 2859.000000 29 168.068300 21668.000000 222 169.071600 2045.000000 21 181.075900 4821.000000 49 182.083800 14612.000000 150 183.091600 39835.000000 408 184.094700 4860.000000 50 //