MassBank Record: KW100203



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

ACCESSION: KW100203
RECORD_TITLE: 6-methoxy-m-toluidine; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1002

CH$NAME: 6-methoxy-m-toluidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H11NO CH$EXACT_MASS: 137.0841 CH$SMILES: COc1ccc(C)cc1N CH$IUPAC: InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3 CH$LINK: CAS 120-71-8 CH$LINK: CHEBI 82307 CH$LINK: KEGG C19216 CH$LINK: PUBCHEM CID:8445 CH$LINK: INCHIKEY WXWCDTXEKCVRRO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13869579 CH$LINK: COMPTOX DTXSID1020350
AC$INSTRUMENT: Orbitrap Classic, 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.153 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 138.0912 MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-00di-0900000000-c691e449771552bbb7e6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0649 C7H8N+ 1 106.0651 -2.03 121.0646 C8H9O+ 1 121.0648 -1.47 122.0598 C7H8NO+ 1 122.06 -2.23 123.0676 C7H9NO+ 1 123.0679 -2.56 130.0733 C5H10N2O2+ 1 130.0737 -2.65 138.0911 C8H12NO+ 1 138.0913 -1.67 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 106.0649 268834.5 19 121.0646 82658 5 122.0598 137694.7 9 123.0676 13859760 999 130.0733 43368.4 3 138.0911 386194.4 27 //

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