MassBank Record: FIO00114



 Harman; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00114
RECORD_TITLE: Harman; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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-0900000000-5f9fc354bf2eb82f440c PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 89.037900 1717.000000 23 114.046600 2709.000000 36 115.054700 74403.000000 999 116.056700 3775.000000 51 117.057300 1028.000000 14 128.062300 2917.000000 39 140.049800 9337.000000 125 141.057300 10960.000000 147 142.063700 1977.000000 27 154.065400 8983.000000 121 155.062600 2196.000000 29 167.060400 2374.000000 32 168.068300 10107.000000 136 169.071400 1132.000000 15 181.076000 6885.000000 92 182.083200 5672.000000 76 183.090900 3947.000000 53 //