ACCESSION: MSBNK-MSSJ-MSJ02958
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 20V
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$NAME: Azoxystrobin
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₂H₁₇N₃O₅
CH$EXACT_MASS: 403.116821
CH$SMILES: CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC
CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
CH$LINK: CAS 131860-33-8
CH$LINK: CHEMSPIDER 2298772
CH$LINK: INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N
CH$LINK: PUBCHEM CID:3034285

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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 14.1 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$FOCUSED_ION: PRECURSOR_M/Z 404.124098
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0009000000-1eed852c1554b4b4f872
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  172.0392 9 [C10H11NO2-5H]+ 172.039306 0(0.61) N=COC=1C=CC=CC1C=COC True
  316.1084 32 [C19H13N3O2+H]+ 316.108045 0(1.12) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2 True
  329.0798 57 [C19H13N3O3-2H]+ 329.079504 0(0.9) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3CC=O)=C2 False
  344.1026 314 [C20H15N3O3-H]+ 344.102955 0(1.03) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2 True
  372.0975 999 [C21H15N3O4-H]+ 372.097889 0(1.04) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C(C=O)=COC)=C2 True
  404.1239 110 [C22H17N3O5+H]+ 404.124098 0(0.49) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C(=COC)C(=O)OC)=C2 True
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  172.0392 5.0 9
  316.1084 17.8 32
  329.0798 31.4 57
  344.1026 172.2 314
  372.0975 548.3 999
  404.1239 60.4 110
//