ACCESSION: MSBNK-LCSB-LU040503
RECORD_TITLE: Pyrimethanil; LC-ESI-QFT; MS2; CE: 45; 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 8504
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8502
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 25629309.5
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$SPLASH: splash10-0udi-0090000000-dab4a899277acf521b28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.65
  80.0493 C5H6N+ 1 80.0495 -1.97
  82.0651 C5H8N+ 1 82.0651 -0.6
  83.0604 C4H7N2+ 1 83.0604 -0.24
  107.0603 C6H7N2+ 1 107.0604 -0.4
  118.065 C8H8N+ 1 118.0651 -0.74
  119.0604 C7H7N2+ 1 119.0604 0.29
  142.0652 C10H8N+ 1 142.0651 0.55
  143.0603 C9H7N2+ 1 143.0604 -0.8
  156.0808 C11H10N+ 1 156.0808 0.35
  159.0917 C10H11N2+ 1 159.0917 0.32
  168.0685 C11H8N2+ 1 168.0682 1.72
  182.0837 C12H10N2+ 1 182.0838 -0.87
  183.0917 C12H11N2+ 1 183.0917 0.16
  185.0945 C11H11N3+ 1 185.0947 -1.35
  200.1181 C12H14N3+ 1 200.1182 -0.69
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  58.0651 28982.7 1
  80.0493 48264 2
  82.0651 640665.6 26
  83.0604 35952.3 1
  107.0603 683474.4 28
  118.065 60965 2
  119.0604 36387.1 1
  142.0652 36596 1
  143.0603 118715.5 4
  156.0808 27903.8 1
  159.0917 82731.9 3
  168.0685 32790.7 1
  182.0837 43658.9 1
  183.0917 517514.1 21
  185.0945 36482.9 1
  200.1181 23973306 999
//