ACCESSION: MSBNK-Athens_Univ-AU256903
RECORD_TITLE: Cyprodinil; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2569

CH$NAME: Cyprodinil
CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₅N₃
CH$EXACT_MASS: 225.1265975
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.086 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 226.1341
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0390000000-857601317ad9fd9222e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0485 C8H6N+ 1 116.0495 -8.59
  117.0562 C8H7N+ 1 117.0573 -9.25
  118.0515 C7H6N2+ 1 118.0525 -9
  118.0638 C8H8N+ 1 118.0651 -11.35
  119.0594 C7H7N2+ 1 119.0604 -7.89
  123.0905 C7H11N2+ 1 123.0917 -9.17
  131.0591 C8H7N2+ 1 131.0604 -9.45
  132.0668 C8H8N2+ 1 132.0682 -10.62
  133.0749 C8H9N2+ 1 133.076 -8.65
  134.0783 C7[13]CH9N2+ 1 134.0799 -12.5
  142.0638 C10H8N+ 1 142.0651 -9.45
  143.0592 C9H7N2+ 1 143.0604 -8.54
  144.0795 C10H10N+ 1 144.0808 -8.71
  145.0751 C9H9N2+ 1 145.076 -6.29
  159.0901 C10H11N2+ 1 159.0917 -9.6
  167.0712 C12H9N+ 1 167.073 -10.67
  168.0785 C12H10N+ 1 168.0808 -13.45
  169.0748 C11H9N2+ 1 169.076 -7.01
  182.082 C12H10N2+ 1 182.0838 -10.13
  183.0896 C12H11N2+ 1 183.0917 -11.44
  184.0857 C11H10N3+ 1 184.0869 -6.44
  185.0893 C10[13]CH10N3+ 1 185.0908 -8.13
  185.1059 C12H13N2+ 1 185.1073 -7.57
  193.0752 C13H9N2+ 1 193.076 -4.14
  194.0826 C13H10N2+ 1 194.0838 -6.57
  195.0867 C12[13]CH10N2+ 1 195.0878 -5.32
  197.0933 C12H11N3+ 1 197.0947 -7.14
  198.1013 C12H12N3+ 1 198.1026 -6.49
  199.108 C12H13N3+ 1 199.1104 -12.09
  207.0904 C14H11N2+ 1 207.0917 -6.32
  208.0976 C14H12N2+ 1 208.0995 -9.15
  209.1062 C14H13N2+ 1 209.1073 -5.21
  210.1022 C13H12N3+ 1 210.1026 -1.54
  211.108 C13H13N3+ 1 211.1104 -11.14
  224.1174 C14H14N3+ 1 224.1182 -3.48
  226.1338 C14H16N3+ 1 226.1339 -0.47
  227.1362 C13[13]CH16N3+ 1 227.1378 -7.07
  228.1391 C12[13]C2H16N3+ 1 228.1411 -8.94
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  116.0485 20428 8
  117.0562 15792 6
  118.0515 62064 24
  118.0638 19556 7
  119.0594 76264 30
  123.0905 15808 6
  131.0591 46316 18
  132.0668 53720 21
  133.0749 155404 61
  134.0783 13912 5
  142.0638 19852 7
  143.0592 64800 25
  144.0795 111084 44
  145.0751 37824 15
  159.0901 55504 22
  167.0712 30480 12
  168.0785 38292 15
  169.0748 26772 10
  182.082 18388 7
  183.0896 27804 11
  184.0857 92788 36
  185.0893 13132 5
  185.1059 76600 30
  193.0752 26640 10
  194.0826 81072 32
  195.0867 14524 5
  197.0933 18436 7
  198.1013 35232 14
  199.108 12668 5
  207.0904 29836 11
  208.0976 30808 12
  209.1062 148276 58
  210.1022 181420 72
  211.108 63316 25
  224.1174 36480 14
  226.1338 2513576 999
  227.1362 622872 247
  228.1391 32376 12
//