ACCESSION: MSBNK-NaToxAq-NA000104
RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: Harmine
CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₂N₂O
CH$EXACT_MASS: 212.0950
CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1
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 343-27-1
CH$LINK: CHEBI 28121
CH$LINK: KEGG C06538
CH$LINK: PUBCHEM CID:5280953
CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444445
CH$LINK: COMPTOX DTXSID30196066

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.547 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 213.103
MS$FOCUSED_ION: PRECURSOR_M/Z 213.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-00dj-0910000000-3c3522fc31d3c912fbe8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.0682 C9H8N2+ 1 144.0682 -0.27
  144.0811 C10H10N+ 1 144.0808 2.47
  145.0648 C10H9O+ 1 145.0648 0.06
  155.0607 C10H7N2+ 1 155.0604 1.93
  169.0764 C11H9N2+ 1 169.076 1.98
  170.084 C11H10N2+ 1 170.0838 1.07
  181.0755 C12H9N2+ 1 181.076 -3.02
  185.1069 C12H13N2+ 1 185.1073 -2.25
  198.0789 C12H10N2O+ 1 198.0788 0.72
  213.1024 C13H13N2O+ 1 213.1022 0.69
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  144.0682 33812.6 1
  144.0811 64656.3 3
  145.0648 37575.7 1
  155.0607 45647.8 2
  169.0764 540552.2 28
  170.084 19118040 999
  181.0755 30338.6 1
  185.1069 63444.1 3
  198.0789 14789969 772
  213.1024 4033938.2 210
//