MassBank Record: KW104303

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o-phenetidine; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
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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
//