ACCESSION: MSBNK-MSSJ-MSJ02960
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-00bc-0219000000-05f1b39fe2dd8b8d2451
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
134.06 158 [C8H7NO+H]+ 134.060041 0(0.31) N#CC=1C=CC=CC1OC True
156.0444 103 [C10H9NO-3H]+ 156.044397 0(0.02) N#CC=1C=CC=CC1OC=CC True
169.0396 79 [C10H8N2O-3H]+ 169.039636 0(0.21) N=1C=NC(OC=2C=CC=CC2)=CC1 True
171.0548 74 [C10H8N2O-H]+ 171.055286 0(2.84) N=1C=NC(OC=2C=CC=CC2)=CC1 True
172.0394 181 [C10H11NO2-5H]+ 172.039306 0(0.55) N=COC=1C=CC=CC1C=COC True
183.0551 278 [C11H10N2O-3H]+ 183.055292 0(1.05) N=1C=NC(OC=2C=CC=CC2C)=CC1 True
201.0428 115 [C11H11NO3-4H]+ 201.04205 0.001(3.73) O=CC(=COC)C=1C=CC=CC1OC=N False
210.0431 110 [C12H10N2O2-4H]+ 210.042385 0.001(3.4) O=CCC=1C=CC=CC1OC=2N=CN=CC2 False
216.0655 267 [C12H13NO3-3H]+ 216.065515 0(0.07) N=C(OC=1C=CC=CC1C=COC)C=CO True
272.082 126 [C14H12N2O4]+ 272.079163 0.003(10.43) O=C(O)C(=COC)C=1C=CC=CC1OC=2N=CN=CC2 False
273.0874 205 [C14H12N2O4+H]+ 273.086988 0(1.51) O=C(O)C(=COC)C=1C=CC=CC1OC=2N=CN=CC2 True
300.0774 124 [C18H13N3O2-3H]+ 300.076745 0.001(2.18) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2 True
301.0849 484 [C15H14N2O5-H]+ 301.081897 0.003(9.97) O=C(OC)C(=COC)C=1C=CC=CC1OC=2N=CN=C(O)C2 True
316.108 218 [C19H13N3O2+H]+ 316.108045 0(0.14) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2 True
328.0719 395 [C19H13N3O3-3H]+ 328.071679 0(0.67) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3CC=O)=C2 True
329.0789 974 [C19H13N3O3-2H]+ 329.079504 0.001(1.84) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3CC=O)=C2 False
344.1021 999 [C20H15N3O3-H]+ 344.102955 0.001(2.48) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2 True
372.0977 525 [C21H15N3O4-H]+ 372.097889 0(0.51) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C(C=O)=COC)=C2 True
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
134.06 88.5 158
143.0601 54.9 98
156.0444 57.2 103
169.0396 43.9 79
171.0548 41.5 74
172.0394 101.0 181
183.0551 155.4 278
201.0428 64.4 115
210.0431 61.2 110
216.0655 149.1 267
272.082 70.6 126
273.0874 114.5 205
300.0774 69.3 124
301.0849 270.0 484
316.108 121.5 218
328.0719 220.3 395
329.0789 543.8 974
330.0826 98.8 177
344.1021 557.8 999
372.0977 293.3 525
//
