ACCESSION: MSBNK-Eawag-EA271205
RECORD_TITLE: Pyrimethanil; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0udi-0290000000-88a9aeb5cea06df01de0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 2.51
  66.0339 C4H4N+ 1 66.0338 0.82
  80.0494 C5H6N+ 1 80.0495 -1.07
  82.0651 C5H8N+ 1 82.0651 -0.19
  83.0602 C4H7N2+ 1 83.0604 -2.46
  93.0576 C6H7N+ 1 93.0573 3.11
  107.0603 C6H7N2+ 1 107.0604 -0.23
  118.0651 C8H8N+ 1 118.0651 -0.22
  119.0605 C7H7N2+ 1 119.0604 1.3
  125.0709 C6H9N2O+ 1 125.0709 -0.07
  142.065 C10H8N+ 1 142.0651 -1.03
  143.0604 C9H7N2+ 1 143.0604 -0.1
  156.081 C11H10N+ 1 156.0808 1.18
  158.0958 C11H12N+ 1 158.0964 -3.83
  159.0915 C10H11N2+ 1 159.0917 -1.29
  166.0644 C12H8N+ 1 166.0651 -4.25
  168.0683 C11H8N2+ 1 168.0682 0.3
  173.1069 C11H13N2+ 1 173.1073 -2.51
  182.0841 C12H10N2+ 1 182.0838 1.15
  183.0916 C12H11N2+ 1 183.0917 -0.41
  184.0868 C11H10N3+ 1 184.0869 -0.78
  185.094 C11H11N3+ 1 185.0947 -4.05
  200.1182 C12H14N3+ 1 200.1182 0.13
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0387 12005.4 1
  66.0339 30931.2 2
  80.0494 103772.8 9
  82.0651 472617.3 41
  83.0602 32881.1 2
  93.0576 14932 1
  107.0603 728124.6 63
  118.0651 77536.5 6
  119.0605 59632.9 5
  125.0709 283803.3 24
  142.065 68488.8 5
  143.0604 171233.3 14
  156.081 38405.3 3
  158.0958 15542.8 1
  159.0915 107973 9
  166.0644 23807.9 2
  168.0683 57989.4 5
  173.1069 20325.6 1
  182.0841 101195.7 8
  183.0916 891585.8 77
  184.0868 20498.1 1
  185.094 42983.1 3
  200.1182 11469761.5 999
//