ACCESSION: MSBNK-KWR-KW100203
RECORD_TITLE: 6-methoxy-m-toluidine; 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 1002

CH$NAME: 6-methoxy-m-toluidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁NO
CH$EXACT_MASS: 137.0841
CH$SMILES: COc1ccc(C)cc1N
CH$IUPAC: InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3
CH$LINK: CAS 120-71-8
CH$LINK: CHEBI 82307
CH$LINK: KEGG C19216
CH$LINK: PUBCHEM CID:8445
CH$LINK: INCHIKEY WXWCDTXEKCVRRO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13869579
CH$LINK: COMPTOX DTXSID1020350

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 5.153 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$SPLASH: splash10-00di-0900000000-c691e449771552bbb7e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0649 C7H8N+ 1 106.0651 -2.03
  121.0646 C8H9O+ 1 121.0648 -1.47
  122.0598 C7H8NO+ 1 122.06 -2.23
  123.0676 C7H9NO+ 1 123.0679 -2.56
  130.0733 C5H10N2O2+ 1 130.0737 -2.65
  138.0911 C8H12NO+ 1 138.0913 -1.67
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  106.0649 268834.5 19
  121.0646 82658 5
  122.0598 137694.7 9
  123.0676 13859760 999
  130.0733 43368.4 3
  138.0911 386194.4 27
//