ACCESSION: MSBNK-LCSB-LU040504
RECORD_TITLE: Pyrimethanil; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 405
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8499
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8497
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Pyrimethanil
CH$NAME: 4,6-dimethyl-N-phenylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃N₃
CH$EXACT_MASS: 199.1109
CH$SMILES: CC1=CC(C)=NC(NC2=CC=CC=C2)=N1
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 5405-40-3
CH$LINK: CHEBI 8674
CH$LINK: KEGG C11180
CH$LINK: PUBCHEM CID:91650
CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82753

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.235 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 200.1182
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21526087.875
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 2.99.2

PK$SPLASH: splash10-0udi-3590000000-64dd172d590b7d76d7d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.19
  55.0543 C4H7+ 1 55.0542 0.53
  58.0651 C3H8N+ 1 58.0651 -0.52
  65.0385 C5H5+ 1 65.0386 -1.01
  66.0338 C4H4N+ 1 66.0338 -0.9
  67.0289 C3H3N2+ 1 67.0291 -1.93
  67.0416 C4H5N+ 1 67.0417 -0.95
  70.0651 C4H8N+ 1 70.0651 0.05
  77.0387 C6H5+ 1 77.0386 1.79
  80.0494 C5H6N+ 1 80.0495 -0.54
  82.0651 C5H8N+ 1 82.0651 -0.51
  83.0603 C4H7N2+ 1 83.0604 -0.61
  91.0542 C7H7+ 1 91.0542 0.16
  92.0494 C6H6N+ 1 92.0495 -0.7
  93.0573 C6H7N+ 1 93.0573 -0.42
  94.0651 C6H8N+ 1 94.0651 -0.4
  95.0491 C4H5N3+ 1 95.0478 13.18
  95.0603 C5H7N2+ 1 95.0604 -1.13
  97.076 C5H9N2+ 1 97.076 -0.03
  105.0445 C6H5N2+ 1 105.0447 -2.01
  107.0603 C6H7N2+ 1 107.0604 -0.33
  108.0682 C6H8N2+ 1 108.0682 -0.22
  115.0542 C9H7+ 1 115.0542 -0.42
  117.057 C8H7N+ 1 117.0573 -2.74
  118.0525 C7H6N2+ 1 118.0525 -0.26
  118.0651 C8H8N+ 1 118.0651 -0.41
  119.0603 C7H7N2+ 1 119.0604 -0.22
  123.079 C6H9N3+ 1 123.0791 -0.56
  129.0697 C10H9+ 1 129.0699 -1.1
  131.0602 C8H7N2+ 1 131.0604 -1.23
  132.0808 C9H10N+ 1 132.0808 0.51
  142.0651 C10H8N+ 1 142.0651 0.13
  143.0603 C9H7N2+ 1 143.0604 -0.26
  143.0729 C10H9N+ 1 143.073 -0.18
  146.084 C9H10N2+ 1 146.0838 0.84
  156.0681 C10H8N2+ 1 156.0682 -0.51
  156.0808 C11H10N+ 1 156.0808 0.45
  158.0841 C10H10N2+ 1 158.0838 1.65
  158.0964 C11H12N+ 1 158.0964 0.09
  159.0916 C10H11N2+ 1 159.0917 -0.16
  160.0995 C10H12N2+ 1 160.0995 0.24
  166.0651 C12H8N+ 1 166.0651 -0.06
  167.0727 C12H9N+ 1 167.073 -1.68
  168.0681 C11H8N2+ 1 168.0682 -0.37
  173.1071 C11H13N2+ 1 173.1073 -1.15
  181.0763 C12H9N2+ 1 181.076 1.55
  182.0839 C12H10N2+ 1 182.0838 0.06
  183.0917 C12H11N2+ 1 183.0917 -0.01
  184.0871 C11H10N3+ 1 184.0869 0.77
  185.0948 C11H11N3+ 1 185.0947 0.13
  198.1024 C12H12N3+ 1 198.1026 -0.67
  199.1107 C12H13N3+ 1 199.1104 1.73
  200.1181 C12H14N3+ 1 200.1182 -0.38
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  53.0386 52057.9 4
  55.0543 28783.3 2
  58.0651 98275.1 8
  65.0385 47591.7 4
  66.0338 189341.5 16
  67.0289 53670.8 4
  67.0416 90682.4 7
  70.0651 14967 1
  77.0387 16291.2 1
  80.0494 570841.6 48
  82.0651 2296026.8 194
  83.0603 189755.8 16
  91.0542 17643.3 1
  92.0494 104188.6 8
  93.0573 118135.8 10
  94.0651 47557.8 4
  95.0491 39063.8 3
  95.0603 20269.2 1
  97.076 18225.2 1
  105.0445 19925.4 1
  107.0603 2546196.5 215
  108.0682 14650.1 1
  115.0542 38317.1 3
  117.057 22377.5 1
  118.0525 25690.2 2
  118.0651 231524.3 19
  119.0603 223455.5 18
  123.079 25293.1 2
  129.0697 29236.1 2
  131.0602 12094.8 1
  132.0808 38241.2 3
  142.0651 199283.2 16
  143.0603 484600.7 41
  143.0729 80840.3 6
  146.084 13721.4 1
  156.0681 15590 1
  156.0808 102775.7 8
  158.0841 34039.6 2
  158.0964 51535.2 4
  159.0916 262206.3 22
  160.0995 34644.6 2
  166.0651 81809.2 6
  167.0727 68355.4 5
  168.0681 380035.9 32
  173.1071 62584 5
  181.0763 26085.6 2
  182.0839 466377 39
  183.0917 1751273.8 148
  184.0871 27777.2 2
  185.0948 105444.5 8
  198.1024 55236.5 4
  199.1107 29175.2 2
  200.1181 11782363 999
//