ACCESSION: MSBNK-UFZ-WANA0111155BE0PH
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004i-0290000000-a7d8828854492d2500e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0541 C6H7+ 1 79.0542 -1.28
  80.0495 C5H6N+ 1 80.0495 0.03
  81.0699 C6H9+ 1 81.0699 0.2
  82.0651 C5H8N+ 1 82.0651 -0.4
  91.0543 C7H7+ 1 91.0542 0.37
  92.0495 C6H6N+ 1 92.0495 0.47
  93.0573 C6H7N+ 1 93.0573 -0.04
  94.0651 C6H8N+ 1 94.0651 -0.05
  104.0496 C7H6N+ 1 104.0495 1.43
  106.0651 C7H8N+ 1 106.0651 -0.33
  107.0606 C6H7N2+ 1 107.0604 2.19
  108.0681 C6H8N2+ 1 108.0682 -0.59
  108.0808 C7H10N+ 1 108.0808 -0.05
  109.0761 C6H9N2+ 1 109.076 0.53
  109.0885 C7H11N+ 1 109.0886 -0.61
  116.0497 C8H6N+ 1 116.0495 1.59
  117.0573 C8H7N+ 1 117.0573 -0.18
  118.0526 C7H6N2+ 1 118.0525 0.23
  118.0651 C8H8N+ 1 118.0651 -0.18
  119.0603 C7H7N2+ 1 119.0604 -0.35
  123.0917 C7H11N2+ 1 123.0917 -0.04
  131.0605 C8H7N2+ 1 131.0604 0.77
  132.0682 C8H8N2+ 1 132.0682 0.07
  133.076 C8H9N2+ 1 133.076 -0.16
  142.0651 C10H8N+ 1 142.0651 -0.11
  143.0604 C9H7N2+ 1 143.0604 0.44
  144.0808 C10H10N+ 1 144.0808 0.1
  145.0761 C9H9N2+ 1 145.076 0.85
  158.0965 C11H12N+ 1 158.0964 0.2
  159.0918 C10H11N2+ 1 159.0917 0.5
  167.0728 C12H9N+ 1 167.073 -0.68
  168.0808 C12H10N+ 1 168.0808 -0.04
  169.0763 C11H9N2+ 1 169.076 1.7
  182.0966 C13H12N+ 1 182.0964 1.22
  183.0915 C12H11N2+ 1 183.0917 -1.01
  184.0868 C11H10N3+ 1 184.0869 -0.65
  185.1074 C12H13N2+ 1 185.1073 0.42
  194.0837 C13H10N2+ 1 194.0838 -0.84
  197.0944 C12H11N3+ 1 197.0947 -1.94
  198.1024 C12H12N3+ 1 198.1026 -0.76
  199.1234 C13H15N2+ 1 199.123 2.38
  208.0998 C14H12N2+ 1 208.0995 1.2
  209.1074 C14H13N2+ 1 209.1073 0.26
  210.1027 C13H12N3+ 1 210.1026 0.43
  211.1104 C13H13N3+ 1 211.1104 -0.14
  224.1187 C14H14N3+ 1 224.1182 1.96
  226.1338 C14H16N3+ 1 226.1339 -0.2
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  79.0541 76784 2
  80.0495 63646.2 1
  81.0699 80336.4 2
  82.0651 121239.8 3
  91.0543 321660.9 9
  92.0495 287153.2 8
  93.0573 698762.1 21
  94.0651 79988.5 2
  104.0496 63988.1 1
  106.0651 572692.6 17
  107.0606 37206.1 1
  108.0681 143620.3 4
  108.0808 2356116 72
  109.0761 126592.9 3
  109.0885 55988.7 1
  116.0497 109413.6 3
  117.0573 98179 3
  118.0526 256688.8 7
  118.0651 256558.3 7
  119.0603 617721.2 18
  123.0917 232765.6 7
  131.0605 115010.7 3
  132.0682 193450.1 5
  133.076 1377745.6 42
  142.0651 97777.8 3
  143.0604 251648.9 7
  144.0808 871910.8 26
  145.0761 175863.2 5
  158.0965 53040.5 1
  159.0918 372072.4 11
  167.0728 54990.5 1
  168.0808 128832.6 3
  169.0763 90164.9 2
  182.0966 59348.7 1
  183.0915 112178.8 3
  184.0868 481603.3 14
  185.1074 537145.1 16
  194.0837 180277.4 5
  197.0944 43418.5 1
  198.1024 158119.8 4
  199.1234 34407.2 1
  208.0998 60529.9 1
  209.1074 733980.7 22
  210.1027 708076.2 21
  211.1104 281016.9 8
  224.1187 112140 3
  226.1338 32526252 999
//