ACCESSION: MSBNK-Eawag-EA271214
RECORD_TITLE: Pyrimethanil; LC-ESI-ITFT; MS2; CE: 35%; 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 2712

CH$NAME: Pyrimethanil
CH$NAME: (4,6-dimethylpyrimidin-2-yl)-phenyl-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃N₃
CH$EXACT_MASS: 199.1109
CH$SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
CH$LINK: CAS 53112-28-0
CH$LINK: KEGG C11180
CH$LINK: PUBCHEM CID:91650
CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82753
CH$LINK: COMPTOX DTXSID8034877

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 7.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 200.1185
MS$FOCUSED_ION: PRECURSOR_M/Z 200.1182
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$SPLASH: splash10-0udi-0090000000-5e02939e6276fab09964
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0495 C5H6N+ 1 80.0495 0.18
  82.0651 C5H8N+ 1 82.0651 -0.68
  107.0603 C6H7N2+ 1 107.0604 -0.42
  118.0651 C8H8N+ 1 118.0651 -0.3
  125.0709 C6H9N2O+ 1 125.0709 -0.15
  142.0651 C10H8N+ 1 142.0651 0.1
  143.0603 C9H7N2+ 1 143.0604 -0.31
  143.073 C10H9N+ 1 143.073 0.27
  159.0916 C10H11N2+ 1 159.0917 -0.53
  168.0681 C11H8N2+ 1 168.0682 -0.71
  173.1073 C11H13N2+ 1 173.1073 0.09
  182.0836 C12H10N2+ 1 182.0838 -1.54
  183.0916 C12H11N2+ 1 183.0917 -0.35
  184.0868 C11H10N3+ 1 184.0869 -0.45
  185.0947 C11H11N3+ 1 185.0947 -0.16
  198.1023 C12H12N3+ 1 198.1026 -1.53
  200.1182 C12H14N3+ 1 200.1182 -0.17
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  80.0495 11098.1 2
  82.0651 33674.3 6
  107.0603 174687.7 34
  118.0651 22404.6 4
  125.0709 15657 3
  142.0651 15361.6 2
  143.0603 41127.5 8
  143.073 6247.8 1
  159.0916 28776.9 5
  168.0681 10203.4 1
  173.1073 11844.3 2
  182.0836 6112.8 1
  183.0916 117602.5 22
  184.0868 6321.7 1
  185.0947 15632.7 3
  198.1023 7207.4 1
  200.1182 5130305.5 999
//