ACCESSION: MSBNK-Athens_Univ-AU256802
RECORD_TITLE: Cyproconazole; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.714 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$FOCUSED_ION: BASE_PEAK 292.1207
MS$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$SPLASH: splash10-002f-0590000000-2540b52e2e2bab8618ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0143 C7H6Cl+ 2 125.0153 -7.43
  126.0178 C6[13]CH6Cl+ 1 126.0192 -11.09
  127.011 C7H6[37]Cl+ 1 127.0129 -14.3
  128.0153 C5H5ClN2+ 2 128.0136 13.37
  138.9931 C7H4ClO+ 2 138.9945 -9.85
  139.0294 C9H3N2+ 2 139.0291 2.24
  139.9987 C6[13]CH4ClO+ 1 139.9984 2
  140.9913 C7H4[37]ClO+ 1 140.9921 -5.76
  155.024 C9H3N2O+ 3 155.024 0.12
  163.0312 C10H8Cl+ 2 163.0309 1.77
  165.0465 C10H10Cl+ 2 165.0466 -0.2
  167.0414 C10H10[37]Cl+ 1 167.0442 -16.22
  171.1362 C8H17N3O+ 1 171.1366 -2.34
  177.0436 C12H5N2+ 2 177.0447 -6.27
  291.1167 C15H18ClN3O+ 1 291.1133 11.59
  292.1209 C15H19ClN3O+ 1 292.1211 -0.57
  293.1239 C14[13]CH19ClN3O+ 1 293.125 -3.99
  294.118 C15H19[37]ClN3O+ 1 294.1187 -2.53
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  125.0143 25780 570
  126.0178 2012 44
  127.011 7420 164
  128.0153 448 9
  138.9931 2676 59
  139.0294 572 12
  139.9987 324 7
  140.9913 856 18
  155.024 400 8
  163.0312 332 7
  165.0465 908 20
  167.0414 488 10
  171.1362 528 11
  177.0436 384 8
  291.1167 620 13
  292.1209 45104 999
  293.1239 8552 189
  294.118 12160 269
//