MassBank Record: KW104303



 o-phenetidine; 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: KW104303
RECORD_TITLE: o-phenetidine; 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 1043

CH$NAME: o-phenetidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H11NO CH$EXACT_MASS: 137.0841 CH$SMILES: CCOc1ccccc1N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3 CH$LINK: CAS 94-70-2 CH$LINK: PUBCHEM CID:7203 CH$LINK: INCHIKEY ULHFFAFDSSHFDA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21106580 CH$LINK: COMPTOX DTXSID5025863
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.030 min AC$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: splash10-03dr-0900000000-50acd2dbab854124f86f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.0698 C7H9+ 1 93.0699 -0.56 108.0443 C6H6NO+ 1 108.0444 -0.59 109.0523 C6H7NO+ 1 109.0522 0.56 110.0599 C6H8NO+ 1 110.06 -1.01 121.0647 C8H9O+ 1 121.0648 -1.09 138.0913 C8H12NO+ 1 138.0913 -0.45 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 93.0698 81802.1 7 108.0443 26079.2 2 109.0523 1094215.8 102 110.0599 10691689 999 121.0647 471050.2 44 138.0913 7022086.5 656 //

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