ACCESSION: MSBNK-KWR-KW104302
RECORD_TITLE: o-phenetidine; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-03di-0900000000-b3e5a23f8e12e90e0393
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0522 C6H7NO+ 1 109.0522 0.07
  110.0599 C6H8NO+ 1 110.06 -1.08
  121.0646 C8H9O+ 1 121.0648 -1.85
  138.0913 C8H12NO+ 1 138.0913 -0.56
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  109.0522 1948838.8 103
  110.0599 18837036 999
  121.0646 838785.8 44
  138.0913 1127756 59
//