ACCESSION: EA271206
RECORD_TITLE: Pyrimethanil; LC-ESI-ITFT; MS2; 75%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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 10785413
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0383 1 C4H5+ 53.0386 -4.46
  58.065 1 C3H8N+ 58.0651 -2.51
  65.0385 1 C5H5+ 65.0386 -0.87
  66.0338 1 C4H4N+ 66.0338 0.07
  67.0291 1 C3H3N2+ 67.0291 0.38
  67.0416 1 C4H5N+ 67.0417 -1.05
  77.0386 1 C6H5+ 77.0386 0.3
  80.0494 1 C5H6N+ 80.0495 -0.94
  82.0651 1 C5H8N+ 82.0651 -0.31
  83.0604 1 C4H7N2+ 83.0604 0.18
  92.0495 1 C6H6N+ 92.0495 -0.17
  93.0573 1 C6H7N+ 93.0573 -0.44
  107.0603 1 C6H7N2+ 107.0604 -0.32
  115.0544 1 C9H7+ 115.0542 1.25
  117.0571 1 C8H7N+ 117.0573 -1.63
  118.0527 1 C7H6N2+ 118.0525 1.36
  118.0651 1 C8H8N+ 118.0651 -0.47
  119.0604 1 C7H7N2+ 119.0604 0.04
  125.0709 1 C6H9N2O+ 125.0709 -0.31
  129.0703 1 C10H9+ 129.0699 3.2
  131.0598 1 C8H7N2+ 131.0604 -4.77
  132.0803 1 C9H10N+ 132.0808 -3.45
  140.0496 1 C10H6N+ 140.0495 1.03
  142.0651 1 C10H8N+ 142.0651 0.17
  143.0605 1 C9H7N2+ 143.0604 0.6
  143.0726 1 C10H9N+ 143.073 -2.24
  156.068 1 C10H8N2+ 156.0682 -1.09
  156.0809 1 C11H10N+ 156.0808 0.92
  158.0966 1 C11H12N+ 158.0964 1.1
  159.0915 1 C10H11N2+ 159.0917 -0.97
  166.0655 1 C12H8N+ 166.0651 2.13
  167.0731 1 C12H9N+ 167.073 0.77
  168.0681 1 C11H8N2+ 168.0682 -0.41
  173.1078 1 C11H13N2+ 173.1073 2.69
  181.0758 1 C12H9N2+ 181.076 -1.24
  182.0838 1 C12H10N2+ 182.0838 -0.22
  183.0916 1 C12H11N2+ 183.0917 -0.41
  184.0865 1 C11H10N3+ 184.0869 -2.41
  185.0947 1 C11H11N3+ 185.0947 -0.16
  198.1032 1 C12H12N3+ 198.1026 3.01
  200.1182 1 C12H14N3+ 200.1182 -0.27
PK$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
