ACCESSION: MSBNK-MSSJ-MSJ02882
RECORD_TITLE: Epoxiconazole; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-00di-0900000000-a10dbb974b6ffc09aa8b
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  70.0398 96 [C2H3N3+H]+ 70.039976 0(2.51) N=1C=NNC1 True
  101.0385 80 [C8H10-5H]+ 101.038573 0(0.73) C=1C=CC(=CC1)CC True
  121.0443 999 [C8H9F-3H]+ 121.044809 0.001(4.2) FC1=CC=C(C=C1)CC True
  123.0241 566 [C7H7FO-3H]+ 123.024072 0(0.23) FC1=CC=C(C=C1)CO True
  129.0445 155 [C8H12N2-7H]+ 129.044728 0(1.77) NNCCC=1C=CC=CC1 True
  141.0101 227 [C7H7ClO-H]+ 141.010166 0(0.47) ClC=1C=CC=CC1CO True
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  70.0398 37.4 96
  101.0385 31.1 80
  121.0443 390.2 999
  123.0241 221.3 566
  129.0445 60.6 155
  141.0101 88.6 227
//