MassBank Record: NA000110



 Harmine; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000110
RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 85%; 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
PUBLICATION: 
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$LINK: CHEMSPIDER 4444445
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm 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$CHROMATOGRAPHY: RETENTION_TIME 6.644 min AC$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: splash10-0002-0900000000-16f4741d970c534dd89a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 170.0839 C11H10N2+ 1 170.0838 0.23 185.1074 C12H13N2+ 1 185.1073 0.38 198.0788 C12H10N2O+ 1 198.0788 -0.03 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 170.0839 24967.6 12 185.1074 18726.7 9 198.0788 1951774.1 999 //