ACCESSION: MSBNK-Athens_Univ-AU302301
RECORD_TITLE: Amitraz; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3023

CH$NAME: Amitraz
CH$NAME: N`-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₃N₃
CH$EXACT_MASS: 293.1891977
CH$SMILES: CN(C=NC1=C(C)C=C(C)C=C1)C=NC1=C(C)C=C(C)C=C1
CH$IUPAC: InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
CH$LINK: CAS 33089-61-1
CH$LINK: CHEBI 2665
CH$LINK: PUBCHEM CID:36324
CH$LINK: INCHIKEY QXAITBQSYVNQDR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21229841

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.5 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 150.1115
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1965
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-03di-0960000000-bcee40a410fa34121d45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  163.1223 C10H15N2+ 1 163.123 -4.18
  221.1188 C16H15N+ 1 221.1199 -4.86
  253.1699 C17H21N2+ 1 253.1699 -0.18
  254.172 C16[13]CH21N2+ 1 254.1731 -4.33
  293.1857 C19H23N3+ 1 293.1886 -9.89
  294.1947 C18[13]CH23N3+ 1 294.1917 10.2
  295.1974 C17[13]C2H23N3+ 1 295.1948 8.81
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  163.1223 12068 999
  221.1188 532 44
  253.1699 1232 101
  254.172 328 27
  293.1857 308 25
  294.1947 5652 467
  295.1974 1072 88
//