MassBank Record: UA000701



 HARMAN; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA000701
RECORD_TITLE: HARMAN; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 7

CH$NAME: HARMAN CH$NAME: 1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H10N2 CH$EXACT_MASS: 182.0844 CH$SMILES: Cc1nccc2c1[nH]c1ccccc21 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$LINK: KEGG C09209 CH$LINK: PUBCHEM CID:5281404 CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4444755
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME N/A AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME N/A min AC$CHROMATOGRAPHY: SOLVENT A methanol AC$CHROMATOGRAPHY: SOLVENT B N/A
MS$FOCUSED_ION: BASE_PEAK 183.0917 MS$FOCUSED_ION: PRECURSOR_M/Z 183.0917 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 1.5.2.3
PK$SPLASH: splash10-001i-0900000000-37bf6aca7a977e467e35 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0541 C9H7+ 1 115.0542 -0.75 142.065 C10H8N+ 1 142.0651 -0.81 156.0807 C11H10N+ 1 156.0808 -0.68 167.0603 C11H7N2+ 1 167.0604 -0.27 168.0681 C11H8N2+ 1 168.0682 -0.59 183.0915 C12H11N2+ 1 183.0917 -0.95 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 115.0541 485225.6 2 142.065 782245.7 3 156.0807 218009.8 1 167.0603 241719.6 1 168.0681 1205025.3 5 183.0915 216311529.1 999 //