ACCESSION: MSBNK-MSSJ-MSJ02961
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0fi0-0958000000-144b1c4abcfd413faf6c
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
89.0385 35 [C7H8-3H]+ 89.038575 0(0.85) C=1C=CC(=CC1)C True
120.0442 63 [C7H5NO+H]+ 120.044393 0(1.61) N#CC=1C=CC=CC1O True
133.0519 127 [C8H7NO]+ 133.052216 0(2.38) N#CC=1C=CC=CC1OC False
134.0598 214 [C8H7NO+H]+ 134.060041 0(1.8) N#CC=1C=CC=CC1OC True
145.0514 136 [C9H7NO]+ 145.052216 0.001(5.63) N#CC=1C=CC=CC1OC=C False
156.0441 425 [C10H9NO-3H]+ 156.044397 0(1.9) N#CC=1C=CC=CC1OC=CC True
169.0397 105 [C10H8N2O-3H]+ 169.039636 0(0.38) N=1C=NC(OC=2C=CC=CC2)=CC1 True
171.0547 146 [C10H8N2O-H]+ 171.055286 0.001(3.43) N=1C=NC(OC=2C=CC=CC2)=CC1 True
172.039 515 [C10H11NO2-5H]+ 172.039306 0(1.78) N=COC=1C=CC=CC1C=COC True
183.0549 572 [C11H10N2O-3H]+ 183.055292 0(2.14) N=1C=NC(OC=2C=CC=CC2C)=CC1 True
199.0502 222 [C11H10N2O2-3H]+ 199.05021 0(0.05) OC1=NC=NC(OC=2C=CC=CC2C)=C1 True
200.0343 313 [C11H11NO3-5H]+ 200.034225 0(0.38) O=CC(=COC)C=1C=CC=CC1OC=N True
210.0426 281 [C12H10N2O2-4H]+ 210.042385 0(1.02) O=CCC=1C=CC=CC1OC=2N=CN=CC2 False
216.0656 106 [C12H13NO3-3H]+ 216.065515 0(0.39) N=C(OC=1C=CC=CC1C=COC)C=CO True
272.0817 328 [C14H12N2O4]+ 272.079163 0.003(9.32) O=C(O)C(=COC)C=1C=CC=CC1OC=2N=CN=CC2 False
300.0768 367 [C18H13N3O2-3H]+ 300.076745 0(0.18) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2 True
301.0844 545 [C15H14N2O5-H]+ 301.081897 0.002(8.31) O=C(OC)C(=COC)C=1C=CC=CC1OC=2N=CN=C(O)C2 True
328.0713 762 [C19H13N3O3-3H]+ 328.071679 0(1.16) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2 True
329.0788 999 [C19H13N3O3-2H]+ 329.079504 0.001(2.14) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2 False
344.1029 288 [C20H15N3O3-H]+ 344.102955 0(0.16) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2 True
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
89.0385 18.5 35
116.0494 20.7 40
120.0442 32.8 63
129.0442 73.9 141
130.0396 61.8 118
133.0519 66.5 127
134.0598 111.8 214
141.0448 35.6 68
143.0599 63.7 122
145.0514 71.0 136
155.0601 27.0 52
156.0441 222.2 425
169.0397 55.0 105
171.0547 76.2 146
172.039 269.1 515
173.0465 33.2 64
183.0549 299.0 572
199.0502 115.9 222
200.0343 163.6 313
201.0422 136.8 262
210.0426 146.7 281
211.0502 48.5 93
216.0656 55.5 106
272.0817 171.5 328
273.0831 205.3 393
300.0768 191.9 367
301.0844 284.7 545
328.0713 398.1 762
329.0788 522.1 999
330.0825 52.6 101
344.1029 150.4 288
//
