ACCESSION: MSBNK-Athens_Univ-AU256803
RECORD_TITLE: Cyproconazole; 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 2568

CH$NAME: Cyproconazole
CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₈ClN₃O
CH$EXACT_MASS: 291.1138399
CH$SMILES: CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
CH$LINK: CAS 94361-06-5
CH$LINK: CHEBI 83748
CH$LINK: KEGG C18456
CH$LINK: PUBCHEM CID:86132
CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77706
CH$LINK: COMPTOX DTXSID0032601

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 9.731 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$FOCUSED_ION: BASE_PEAK 292.1208
MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211
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$SPLASH: splash10-004i-0900000000-fb96f92da6acbd60fb19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0142 C8HN2+ 2 125.0134 6.42
  126.0177 C7[13]CHN2+ 1 126.0173 3.26
  128.0139 C5H5ClN2+ 2 128.0136 2.18
  128.0618 C10H8+ 1 128.0621 -1.67
  129.0697 C10H9+ 1 129.0699 -1.27
  130.0774 C10H10+ 1 130.0777 -1.97
  138.9929 C5H2ClN3+ 2 138.9932 -2.31
  139.0293 C9H3N2+ 2 139.0291 1.9
  139.9971 C4[13]CH2ClN3+ 1 139.9971 -0.13
  140.9906 C5H2[37]ClN3+ 1 140.9908 -1.57
  141.0676 C3H12ClN3O+ 2 141.0663 9.11
  142.0768 C11H10+ 2 142.0777 -6.16
  151.0092 C7H4ClN2+ 1 151.0058 22.69
  151.0288 C10H3N2+ 2 151.0291 -2.08
  152.0099 C10H2NO+ 2 152.0131 -20.72
  163.0291 C11H3N2+ 2 163.0291 0.13
  165.0286 C10H3N3+ 1 165.0321 -21.6
  165.0453 C11H5N2+ 2 165.0447 3.22
  166.0211 C9H7ClO+ 1 166.018 18.72
  168.0905 C5H15ClN3O+ 2 168.0898 4.2
  179.0434 C11H5N3+ 1 179.0478 -24.32
  180.0376 C10H9ClO+ 1 180.0336 22.2
  222.0853 C13H15ClO+ 1 222.0806 21.12
  292.121 C15H19ClN3O+ 1 292.1211 -0.49
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  125.0142 41972 999
  126.0177 5664 134
  128.0139 1304 31
  128.0618 348 8
  129.0697 352 8
  130.0774 392 9
  138.9929 3840 91
  139.0293 876 20
  139.9971 308 7
  140.9906 1080 25
  141.0676 372 8
  142.0768 436 10
  151.0092 348 8
  151.0288 624 14
  152.0099 340 8
  163.0291 424 10
  165.0286 576 13
  165.0453 480 11
  166.0211 976 23
  168.0905 324 7
  179.0434 312 7
  180.0376 684 16
  222.0853 400 9
  292.121 668 15
//