ACCESSION: MSBNK-Fiocruz-FIO00124
RECORD_TITLE: Harmine; 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] CB043_Harmine_pos_50eV_CB000020.txt

CH$NAME: Harmine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C₁₃H₁₂N₂O
CH$EXACT_MASS: 212.09496
CH$SMILES: CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC
CH$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
CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30196066

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_MODE 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$FOCUSED_ION: BASE_PEAK 169.076200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01b9-0900000000-8b5053cf47cac449fab7
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  118.065300 2224.000000 15
  128.049700 1873.000000 12
  142.065200 3422.000000 22
  143.072800 2984.000000 19
  144.080900 17017.000000 111
  145.084100 1607.000000 10
  155.060600 15200.000000 99
  168.068200 2051.000000 13
  169.076200 153024.000000 999
  170.083600 143964.000000 940
  171.086900 13041.000000 85
  198.078500 4599.000000 30
//