ACCESSION: MSBNK-Athens_Univ-AU256906
RECORD_TITLE: Cyprodinil; LC-ESI-QTOF; MS2; CE: Ramp 18.9-28.4 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.9-28.4 eV
AC$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 11.088 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$FOCUSED_ION: BASE_PEAK 226.1343
MS$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$SPLASH: splash10-004i-1490000000-5fe8adc6a05620fb92d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.038 C5H5+ 1 65.0386 -8.9
  67.0537 C5H7+ 1 67.0542 -7.93
  79.0539 C6H7+ 1 79.0542 -3.74
  80.049 C5H6N+ 1 80.0495 -5.94
  81.0696 C6H9+ 1 81.0699 -3.98
  82.0648 C5H8N+ 1 82.0651 -4.53
  91.0543 C7H7+ 1 91.0542 0.34
  92.0494 C6H6N+ 1 92.0495 -0.75
  93.0574 C6H7N+ 1 93.0573 0.84
  94.0639 C6H8N+ 1 94.0651 -13.29
  106.0655 C7H8N+ 1 106.0651 3.15
  108.068 C6H8N2+ 1 108.0682 -2.02
  108.0813 C7H10N+ 1 108.0808 4.83
  109.0779 C6H9N2+ 1 109.076 17.38
  109.0845 C6[13]CH10N+ 1 109.0847 -1.97
  116.0495 C8H6N+ 1 116.0495 0.19
  117.0574 C8H7N+ 1 117.0573 0.43
  118.0524 C7H6N2+ 1 118.0525 -0.88
  118.0648 C8H8N+ 1 118.0651 -2.94
  119.0605 C7H7N2+ 1 119.0604 1.34
  123.0914 C7H11N2+ 1 123.0917 -2.07
  131.0601 C8H7N2+ 1 131.0604 -1.88
  132.0678 C8H8N2+ 1 132.0682 -3.37
  133.076 C8H9N2+ 1 133.076 0.02
  134.0791 C7[13]CH9N2+ 1 134.0799 -5.84
  142.0646 C10H8N+ 1 142.0651 -3.99
  143.0603 C9H7N2+ 1 143.0604 -0.52
  144.0804 C10H10N+ 1 144.0808 -2.87
  145.0771 C9H9N2+ 1 145.076 7.58
  159.0911 C10H11N2+ 1 159.0917 -3.48
  167.0715 C12H9N+ 1 167.073 -8.73
  168.0793 C12H10N+ 1 168.0808 -9.05
  169.0748 C11H9N2+ 1 169.076 -6.96
  183.0894 C12H11N2+ 1 183.0917 -12.33
  184.0863 C11H10N3+ 1 184.0869 -3.39
  185.1065 C12H13N2+ 1 185.1073 -4.56
  194.0828 C13H10N2+ 1 194.0838 -5.24
  198.1017 C12H12N3+ 1 198.1026 -4.38
  208.0984 C14H12N2+ 1 208.0995 -5.15
  209.107 C14H13N2+ 1 209.1073 -1.79
  210.1029 C13H12N3+ 1 210.1026 1.36
  211.1087 C13H13N3+ 1 211.1104 -8.28
  224.1178 C14H14N3+ 1 224.1182 -1.79
  226.1342 C14H16N3+ 1 226.1339 1.35
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  65.038 6672 5
  67.0537 10892 8
  79.0539 14640 11
  80.049 10296 8
  81.0696 13132 10
  82.0648 10540 8
  91.0543 43688 34
  92.0494 37632 29
  93.0574 98688 77
  94.0639 10992 8
  106.0655 56040 44
  108.068 15388 12
  108.0813 172344 136
  109.0779 10628 8
  109.0845 11808 9
  116.0495 16020 12
  117.0574 10896 8
  118.0524 37920 29
  118.0648 19228 15
  119.0605 60524 47
  123.0914 15796 12
  131.0601 15196 12
  132.0678 17816 14
  133.076 82292 65
  134.0791 6752 5
  142.0646 6896 5
  143.0603 15056 11
  144.0804 43696 34
  145.0771 11228 8
  159.0911 19788 15
  167.0715 7088 5
  168.0793 9988 7
  169.0748 7032 5
  183.0894 8532 6
  184.0863 31196 24
  185.1065 30672 24
  194.0828 19872 15
  198.1017 10348 8
  208.0984 8048 6
  209.107 48548 38
  210.1029 45816 36
  211.1087 22348 17
  224.1178 10652 8
  226.1342 1263976 999
//