ACCESSION: MSBNK-UFZ-WANA011113D9F1PH
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Cyprodinil
CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₅N₃
CH$EXACT_MASS: 225.12659748
CH$SMILES: CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1
CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
CH$LINK: CAS 121552-61-2
CH$LINK: CHEBI 4045
CH$LINK: KEGG C10914
CH$LINK: PUBCHEM CID:86367
CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77885
CH$LINK: COMPTOX DTXSID1032359

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.286 min

MS$FOCUSED_ION: BASE_PEAK 226.1345
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40065844
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 3.11.2

PK$SPLASH: splash10-004i-0090000000-057aa8506a77151f49e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.22
  92.0498 C6H6N+ 1 92.0495 3.12
  93.0574 C6H7N+ 1 93.0573 1.27
  106.0651 C7H8N+ 1 106.0651 0.17
  108.0807 C7H10N+ 1 108.0808 -0.47
  118.0653 C8H8N+ 1 118.0651 1.76
  119.0603 C7H7N2+ 1 119.0604 -0.99
  123.0916 C7H11N2+ 1 123.0917 -0.84
  133.076 C8H9N2+ 1 133.076 -0.27
  144.0808 C10H10N+ 1 144.0808 0.31
  145.076 C9H9N2+ 1 145.076 -0.41
  159.0916 C10H11N2+ 1 159.0917 -0.17
  184.0868 C11H10N3+ 1 184.0869 -0.4
  185.1074 C12H13N2+ 1 185.1073 0.5
  198.1021 C12H12N3+ 1 198.1026 -2.46
  209.1073 C14H13N2+ 1 209.1073 -0.1
  210.1024 C13H12N3+ 1 210.1026 -0.66
  211.1104 C13H13N3+ 1 211.1104 0.15
  226.1338 C14H16N3+ 1 226.1339 -0.33
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  91.0542 47576.6 1
  92.0498 40588.3 1
  93.0574 74979.5 2
  106.0651 81178.7 2
  108.0807 547972.9 15
  118.0653 44422 1
  119.0603 131529.2 3
  123.0916 69732 1
  133.076 388080.1 10
  144.0808 276985.2 7
  145.076 36370.8 1
  159.0916 109708 3
  184.0868 112469.3 3
  185.1074 251621.7 7
  198.1021 37758 1
  209.1073 253155.4 7
  210.1024 189784.8 5
  211.1104 101465.6 2
  226.1338 35786792 999
//