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MassBank Record: FIO00117

Harman; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: FIO00117
RECORD_TITLE: Harman; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
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] CB042_Harman_neg_30eV_000012.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 NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 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$FOCUSED_ION: BASE_PEAK 181.077200
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-da3abe12c596a25c4fc7
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  140.050000 235.000000 18
  154.066300 182.000000 14
  165.045900 935.000000 73
  166.052600 370.000000 29
  180.069400 2801.000000 219
  181.077200 12761.000000 999
  182.080400 1746.000000 137
//

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