ACCESSION: MSBNK-Eawag-EA010713
RECORD_TITLE: Amitraz; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 107

CH$NAME: Amitraz
CH$NAME: N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methyl-formamidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₃N₃
CH$EXACT_MASS: 293.1892
CH$SMILES: c1(c(cc(C)cc1)C)\N=C\N(\C=N\c1c(cc(C)cc1)C)C
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: KEGG C10995
CH$LINK: PUBCHEM CID:36324
CH$LINK: INCHIKEY QXAITBQSYVNQDR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33405

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.012
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1965
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0a4i-0900000000-c1564bccd4ea2a80356f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0541 C6H7+ 1 79.0542 -1.1
  105.0698 C8H9+ 1 105.0699 -0.54
  107.0729 C7H9N+ 1 107.073 -0.57
  117.0572 C8H7N+ 1 117.0573 -0.69
  122.0964 C8H12N+ 1 122.0964 -0.62
  132.0807 C9H10N+ 1 132.0808 -0.35
  163.1231 C10H15N2+ 1 163.123 0.77
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  79.0541 3679.2 117
  105.0698 21633.5 692
  107.0729 31201 999
  117.0572 14737.6 471
  122.0964 14757.5 472
  132.0807 8061.3 258
  163.1231 2443.7 78
//