ACCESSION: MSBNK-Eawag-EA271206
RECORD_TITLE: Pyrimethanil; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0ue9-2970000000-83af0d0c39c56882d466
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0383 C4H5+ 1 53.0386 -4.46
  58.065 C3H8N+ 1 58.0651 -2.51
  65.0385 C5H5+ 1 65.0386 -0.87
  66.0338 C4H4N+ 1 66.0338 0.07
  67.0291 C3H3N2+ 1 67.0291 0.38
  67.0416 C4H5N+ 1 67.0417 -1.05
  77.0386 C6H5+ 1 77.0386 0.3
  80.0494 C5H6N+ 1 80.0495 -0.94
  82.0651 C5H8N+ 1 82.0651 -0.31
  83.0604 C4H7N2+ 1 83.0604 0.18
  92.0495 C6H6N+ 1 92.0495 -0.17
  93.0573 C6H7N+ 1 93.0573 -0.44
  107.0603 C6H7N2+ 1 107.0604 -0.32
  115.0544 C9H7+ 1 115.0542 1.25
  117.0571 C8H7N+ 1 117.0573 -1.63
  118.0527 C7H6N2+ 1 118.0525 1.36
  118.0651 C8H8N+ 1 118.0651 -0.47
  119.0604 C7H7N2+ 1 119.0604 0.04
  125.0709 C6H9N2O+ 1 125.0709 -0.31
  129.0703 C10H9+ 1 129.0699 3.2
  131.0598 C8H7N2+ 1 131.0604 -4.77
  132.0803 C9H10N+ 1 132.0808 -3.45
  140.0496 C10H6N+ 1 140.0495 1.03
  142.0651 C10H8N+ 1 142.0651 0.17
  143.0605 C9H7N2+ 1 143.0604 0.6
  143.0726 C10H9N+ 1 143.073 -2.24
  156.068 C10H8N2+ 1 156.0682 -1.09
  156.0809 C11H10N+ 1 156.0808 0.92
  158.0966 C11H12N+ 1 158.0964 1.1
  159.0915 C10H11N2+ 1 159.0917 -0.97
  166.0655 C12H8N+ 1 166.0651 2.13
  167.0731 C12H9N+ 1 167.073 0.77
  168.0681 C11H8N2+ 1 168.0682 -0.41
  173.1078 C11H13N2+ 1 173.1073 2.69
  181.0758 C12H9N2+ 1 181.076 -1.24
  182.0838 C12H10N2+ 1 182.0838 -0.22
  183.0916 C12H11N2+ 1 183.0917 -0.41
  184.0865 C11H10N3+ 1 184.0869 -2.41
  185.0947 C11H11N3+ 1 185.0947 -0.16
  198.1032 C12H12N3+ 1 198.1026 3.01
  200.1182 C12H14N3+ 1 200.1182 -0.27
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  53.0383 24835.3 4
  58.065 23255.5 4
  65.0385 26057.8 5
  66.0338 104855.4 20
  67.0291 51780.2 10
  67.0416 51610.5 10
  77.0386 64184 12
  80.0494 316484.7 62
  82.0651 1067304 209
  83.0604 93672.9 18
  92.0495 106887.3 21
  93.0573 87729.6 17
  107.0603 1362434.9 267
  115.0544 41899.8 8
  117.0571 18955.9 3
  118.0527 28344.8 5
  118.0651 142064.7 27
  119.0604 219294 43
  125.0709 428213.7 84
  129.0703 31974 6
  131.0598 27187 5
  132.0803 15843.1 3
  140.0496 16405 3
  142.0651 205347.3 40
  143.0605 339471.5 66
  143.0726 55749.3 10
  156.068 16554.6 3
  156.0809 93761.4 18
  158.0966 32807.3 6
  159.0915 193333 38
  166.0655 66029.5 12
  167.0731 68053.4 13
  168.0681 504603.8 99
  173.1078 40527.9 7
  181.0758 63295.9 12
  182.0838 562118.1 110
  183.0916 1492138.6 293
  184.0865 30456 5
  185.0947 62154.4 12
  198.1032 33931.6 6
  200.1182 5079737.1 999
//