MassBank Record: KW102504



 p-phenetidine; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW102504
RECORD_TITLE: p-phenetidine; LC-ESI-ITFT; MS2; CE: 65 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 1025

CH$NAME: p-phenetidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H11NO CH$EXACT_MASS: 137.0841 CH$SMILES: CCOc1ccc(N)cc1 CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: CHEBI 85505 CH$LINK: PUBCHEM CID:9076 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21106155 CH$LINK: COMPTOX DTXSID0025864
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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS AC$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 4.809 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 138.0911 MS$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$SPLASH: splash10-03di-0900000000-e181621434747dd2e320 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 -0.15 92.0494 C6H6N+ 1 92.0495 -0.57 93.0335 C6H5O+ 1 93.0335 0.43 93.0572 C6H7N+ 1 93.0573 -1.03 94.0649 C6H8N+ 1 94.0651 -1.96 109.0522 C6H7NO+ 1 109.0522 -0.28 110.06 C6H8NO+ 1 110.06 -0.67 121.0524 C7H7NO+ 1 121.0522 1.89 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 65.0386 8477.7 3 92.0494 27294.9 12 93.0335 7956.7 3 93.0572 23553.6 10 94.0649 9091.5 4 109.0522 8142.8 3 110.06 2241787 999 121.0524 4863 2 //

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