ACCESSION: MSBNK-Athens_Univ-AU256806
RECORD_TITLE: Cyproconazole; LC-ESI-QTOF; MS2; CE: Ramp 21.3-32.0 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.3-32.0 eV
AC$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 9.733 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$FOCUSED_ION: BASE_PEAK 292.1211
MS$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$SPLASH: splash10-00fr-9720000000-644d3ded1ce7c444b598
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0693 C5H9+ 1 69.0699 -8.56
  70.0396 C2H4N3+ 2 70.04 -5.05
  71.0425 C[13]CH4N3+ 1 71.0439 -19.04
  125.0145 C7H6Cl+ 2 125.0153 -6.27
  126.0178 C6[13]CH6Cl+ 1 126.0192 -10.57
  127.0114 C7H6[37]Cl+ 1 127.0129 -11.28
  128.0141 C5H5ClN2+ 2 128.0136 3.96
  138.9933 C5H2ClN3+ 2 138.9932 1.19
  139.0292 C9H3N2+ 2 139.0291 1.11
  140.9899 C5H2[37]ClN3+ 1 140.9908 -6.15
  151.0292 C10H3N2+ 2 151.0291 0.94
  165.0283 C10H3N3+ 1 165.0321 -23.41
  165.0438 C11H5N2+ 2 165.0447 -5.77
  166.0219 C9H7ClO+ 1 166.018 23.69
  167.0281 C9H8ClO+ 3 167.0258 13.44
  205.057 C11H10ClN2+ 2 205.0527 20.81
  221.0889 C12H14ClN2+ 2 221.084 22.14
  222.0839 C13H15ClO+ 3 222.0806 14.7
  291.1181 C15H18ClN3O+ 1 291.1133 16.49
  292.1208 C15H19ClN3O+ 1 292.1211 -1.01
  293.1228 C14[13]CH19ClN3O+ 1 293.125 -7.66
  294.1179 C15H19[37]ClN3O+ 1 294.1187 -2.85
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  69.0693 1572 15
  70.0396 103660 999
  71.0425 3076 29
  125.0145 47360 456
  126.0178 6016 57
  127.0114 23456 226
  128.0141 1472 14
  138.9933 3856 37
  139.0292 880 8
  140.9899 984 9
  151.0292 552 5
  165.0283 576 5
  165.0438 520 5
  166.0219 1232 11
  167.0281 768 7
  205.057 680 6
  221.0889 752 7
  222.0839 1272 12
  291.1181 3544 34
  292.1208 17656 170
  293.1228 3224 31
  294.1179 4920 47
//