ACCESSION: MSBNK-MSSJ-MSJ02959
RECORD_TITLE: Azoxystrobin; 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$NAME: Azoxystrobin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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 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$SPLASH: splash10-00fu-0009000000-6a5b59f3fe59a7015e39
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  134.0601 68 [C8H7NO+H]+ 134.060041 0(0.44) N#CC=1C=CC=CC1OC True
  172.0394 109 [C10H11NO2-5H]+ 172.039306 0(0.55) N=COC=1C=CC=CC1C=COC True
  201.0654 98 [C11H10N2O2-H]+ 201.06586 0(2.29) OC1=NC=NC(OC=2C=CC=CC2C)=C1 True
  216.0658 132 [C12H13NO3-3H]+ 216.065515 0(1.32) N=C(OC=1C=CC=CC1C=COC)C=CO True
  287.082 95 [C18H14N2O2-3H]+ 287.081506 0(1.72) N=1C=NC(OC=2C=CC=CC2C=C)=CC1OC=3C=CC=CC3 True
  303.077 110 [C18H14N2O3-3H]+ 303.07641 0.001(1.95) O=CCC=1C=CC=CC1OC=2N=CN=C(OC=3C=CC=CC3)C2 True
  316.1079 463 [C19H13N3O2+H]+ 316.108045 0(0.46) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2 True
  329.0791 926 [C19H13N3O3-2H]+ 329.079504 0(1.23) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3CC=O)=C2 False
  344.1026 999 [C20H15N3O3-H]+ 344.102955 0(1.03) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2 True
  372.098 950 [C21H15N3O4-H]+ 372.097889 0(0.3) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C(C=O)=COC)=C2 True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  134.0601 41.4 68
  172.0394 65.9 109
  201.0654 59.3 98
  210.0654 46.3 76
  216.0658 80.0 132
  287.082 57.7 95
  301.0873 104.5 172
  303.077 66.7 110
  316.1079 280.6 463
  329.0791 562.2 926
  344.1026 606.2 999
  345.1058 129.2 213
  372.098 576.8 950
  373.1013 175.4 289
//