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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)

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$SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23
CH$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
CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80197568

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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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
//

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