ACCESSION: MSBNK-MSSJ-MSJ02884
RECORD_TITLE: Epoxiconazole; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
DATE: 2023.10.22
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Epoxiconazole
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₁₃ClFN₃O
CH$EXACT_MASS: 329.073118
CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
CH$LINK: CAS 133855-98-8
CH$LINK: CHEMSPIDER 97030
CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N
CH$LINK: PUBCHEM CID:107901

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TSKgel ODS-100S 5 um, 2.1 mm × 250 mm, TOSOH
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 20 mM formic acid aquatic solution
AC$CHROMATOGRAPHY: SOLVENT B methanol with 20 mM Formic acid methanolic solution

MS$FOCUSED_ION: PRECURSOR_M/Z 330.080395
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00fr-2900000000-7e20c1e3459677ab1283
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  70.0398 116 [C2H3N3+H]+ 70.039976 0(2.51) N=1C=NNC1 True
  74.015 80 [C6H6-4H]+ 74.015103 0(1.39) C=1C=CC=CC1 False
  75.0227 143 [C6H6-3H]+ 75.022928 0(3.03) C=1C=CC=CC1 True
  77.0384 76 [C6H6-H]+ 77.038578 0(2.31) C=1C=CC=CC1 True
  91.054 58 [C7H8-H]+ 91.054226 0(2.48) C=1C=CC(=CC1)C True
  95.0289 117 [C6H5F-H]+ 95.029155 0(2.69) FC=1C=CC=CC1 True
  101.0383 320 [C8H10-5H]+ 101.038573 0(2.71) C=1C=CC(=CC1)CC True
  119.0489 74 [C8H8O-H]+ 119.049144 0(2.05) O1CC1C=2C=CC=CC2 True
  121.0444 999 [C8H9F-3H]+ 121.044809 0(3.38) FC1=CC=C(C=C1)CC True
  129.0444 644 [C8H12N2-7H]+ 129.044728 0(2.54) NNCCC=1C=CC=CC1 True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.0398 37.4 116
  74.015 25.8 80
  75.0227 46.0 143
  77.0384 24.3 76
  91.054 18.6 58
  95.0289 37.7 117
  101.0383 103.0 320
  119.0489 23.8 74
  121.0444 321.5 999
  123.0285 132.4 411
  129.0444 207.2 644
//