ACCESSION: MSBNK-MSSJ-MSJ02885
RECORD_TITLE: Epoxiconazole; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-00fr-3900000000-f326acaa35312b29ba54
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  70.0399 158 [C2H3N3+H]+ 70.039976 0(1.09) N=1C=NNC1 True
  74.0151 204 [C6H6-4H]+ 74.015103 0(0.03) C=1C=CC=CC1 False
  75.0228 446 [C6H6-3H]+ 75.022928 0(1.7) C=1C=CC=CC1 True
  77.0385 130 [C6H6-H]+ 77.038578 0(1.01) C=1C=CC=CC1 True
  91.054 84 [C7H8-H]+ 91.054226 0(2.48) C=1C=CC(=CC1)C True
  95.029 272 [C6H5F-H]+ 95.029155 0(1.64) FC=1C=CC=CC1 True
  101.0383 647 [C8H10-5H]+ 101.038573 0(2.71) C=1C=CC(=CC1)CC True
  119.0491 146 [C8H8O-H]+ 119.049144 0(0.37) O1CC1C=2C=CC=CC2 True
  121.0447 814 [C8H9F-3H]+ 121.044809 0(0.9) FC1=CC=C(C=C1)CC True
  129.0445 999 [C8H12N2-7H]+ 129.044728 0(1.77) NNCCC=1C=CC=CC1 True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.0229 13.3 56
  70.0399 37.8 158
  74.0151 48.7 204
  75.0228 106.6 446
  77.0385 31.1 130
  91.054 20.1 84
  95.029 65.1 272
  101.0383 154.7 647
  113.0397 20.2 85
  119.0491 35.0 146
  121.0447 194.4 814
  123.0339 117.4 491
  129.0445 238.7 999
//