ACCESSION: MSBNK-KWR-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
//