ACCESSION: MSBNK-Eawag-EA271213
RECORD_TITLE: Pyrimethanil; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$SPLASH: splash10-001i-3910000000-ef2eca1e1127cb490584
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -2.01
  58.065 C3H8N+ 1 58.0651 -1.99
  65.0385 C5H5+ 1 65.0386 -0.87
  66.0338 C4H4N+ 1 66.0338 -0.99
  67.029 C3H3N2+ 1 67.0291 -0.51
  67.0416 C4H5N+ 1 67.0417 -0.9
  77.0385 C6H5+ 1 77.0386 -0.47
  80.0495 C5H6N+ 1 80.0495 -0.2
  82.0651 C5H8N+ 1 82.0651 -0.07
  83.0603 C4H7N2+ 1 83.0604 -0.42
  91.0542 C7H7+ 1 91.0542 -0.73
  92.0494 C6H6N+ 1 92.0495 -0.6
  93.0572 C6H7N+ 1 93.0573 -0.54
  94.0651 C6H8N+ 1 94.0651 -0.38
  95.049 C6H7O+ 1 95.0491 -1.07
  95.0603 C5H7N2+ 1 95.0604 -1
  98.06 C5H8NO+ 1 98.06 -0.1
  105.0447 C6H5N2+ 1 105.0447 -0.61
  107.0603 C6H7N2+ 1 107.0604 -0.23
  115.0542 C9H7+ 1 115.0542 -0.49
  116.0495 C8H6N+ 1 116.0495 0.3
  117.0572 C8H7N+ 1 117.0573 -0.69
  118.0525 C7H6N2+ 1 118.0525 -0.17
  118.0651 C8H8N+ 1 118.0651 -0.39
  119.0603 C7H7N2+ 1 119.0604 -0.54
  123.079 C6H9N3+ 1 123.0791 -1.21
  125.0709 C6H9N2O+ 1 125.0709 -0.39
  129.0698 C10H9+ 1 129.0699 -0.44
  131.0603 C8H7N2+ 1 131.0604 -0.42
  132.0807 C9H10N+ 1 132.0808 -0.27
  139.0543 C11H7+ 1 139.0542 0.53
  140.0495 C10H6N+ 1 140.0495 -0.04
  141.0572 C10H7N+ 1 141.0573 -0.5
  142.065 C10H8N+ 1 142.0651 -0.6
  143.0603 C9H7N2+ 1 143.0604 -0.45
  143.0729 C10H9N+ 1 143.073 -0.56
  146.0602 C9H8NO+ 1 146.06 1.44
  154.0651 C11H8N+ 1 154.0651 0.16
  155.0602 C10H7N2+ 1 155.0604 -1.32
  156.0681 C10H8N2+ 1 156.0682 -0.7
  156.0807 C11H10N+ 1 156.0808 -0.42
  157.0761 C10H9N2+ 1 157.076 0.67
  158.0838 C10H10N2+ 1 158.0838 -0.12
  158.0962 C11H12N+ 1 158.0964 -1.3
  159.0916 C10H11N2+ 1 159.0917 -0.41
  166.0651 C12H8N+ 1 166.0651 0.09
  167.0728 C12H9N+ 1 167.073 -0.6
  168.0682 C11H8N2+ 1 168.0682 -0.24
  173.1072 C11H13N2+ 1 173.1073 -0.49
  181.076 C12H9N2+ 1 181.076 -0.3
  182.0838 C12H10N2+ 1 182.0838 -0.38
  183.0916 C12H11N2+ 1 183.0917 -0.41
  184.0866 C11H10N3+ 1 184.0869 -1.6
  185.0946 C11H11N3+ 1 185.0947 -0.64
  198.1025 C12H12N3+ 1 198.1026 -0.57
  199.1108 C12H13N3+ 1 199.1104 2.07
  200.1182 C12H14N3+ 1 200.1182 -0.22
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  53.0385 24439.8 28
  58.065 10602.7 12
  65.0385 58678.3 67
  66.0338 88075 101
  67.029 87955.3 101
  67.0416 52053.4 59
  77.0385 126839.1 145
  80.0495 296239.8 340
  82.0651 726489 835
  83.0603 86888.2 99
  91.0542 28581.1 32
  92.0494 133723.8 153
  93.0572 102664.7 118
  94.0651 11689.2 13
  95.049 17870.1 20
  95.0603 7739.6 8
  98.06 7522.2 8
  105.0447 36570 42
  107.0603 716169.4 824
  115.0542 66768.6 76
  116.0495 21945.3 25
  117.0572 21565.7 24
  118.0525 34740 39
  118.0651 82969.3 95
  119.0603 188278.6 216
  123.079 9138.7 10
  125.0709 172939.3 198
  129.0698 34474.9 39
  131.0603 49444.6 56
  132.0807 7185.7 8
  139.0543 9615.1 11
  140.0495 24681.5 28
  141.0572 30287.1 34
  142.065 141858.6 163
  143.0603 199386.1 229
  143.0729 33379.1 38
  146.0602 5104.8 5
  154.0651 11176.4 12
  155.0602 11564.8 13
  156.0681 37825.8 43
  156.0807 63614.5 73
  157.0761 13122.6 15
  158.0838 15234.3 17
  158.0962 14460.2 16
  159.0916 68365.5 78
  166.0651 57833.8 66
  167.0728 64111 73
  168.0682 615606.9 708
  173.1072 19783 22
  181.076 142987.7 164
  182.0838 568723.6 654
  183.0916 626363.2 720
  184.0866 19837.7 22
  185.0946 35195.5 40
  198.1025 38119.7 43
  199.1108 9986.3 11
  200.1182 868250.9 999
//