ACCESSION: MSBNK-MSSJ-MSJ02962
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-0kk9-0923000000-37737e9b85ffd98ece3b
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
89.0386 106 [C7H8-3H]+ 89.038575 0(0.28) C=1C=CC(=CC1)C True
102.0338 67 [C7H5N-H]+ 102.033825 0(0.24) N#CC=1C=CC=CC1 True
104.0492 114 [C7H5N+H]+ 104.049475 0(2.64) N#CC=1C=CC=CC1 True
120.0442 102 [C7H5NO+H]+ 120.044393 0(1.61) N#CC=1C=CC=CC1O True
133.0517 235 [C8H7NO]+ 133.052216 0.001(3.88) N#CC=1C=CC=CC1OC False
144.0443 162 [C9H7NO-H]+ 144.044391 0(0.63) N#CC=1C=CC=CC1OC=C True
145.0518 198 [C9H7NO]+ 145.052216 0(2.87) N#CC=1C=CC=CC1OC=C False
156.0439 910 [C10H11NO-5H]+ 156.044387 0(3.12) N(=C)C=CCOC=1C=CC=CC1 True
169.0398 85 [C10H8N2O-3H]+ 169.039636 0(0.97) N=1C=NC(OC=2C=CC=CC2)=CC1 True
170.0475 105 [C10H8N2O-2H]+ 170.047461 0(0.23) N=1C=NC(OC=2C=CC=CC2)=CC1 False
171.0549 254 [C10H8N2O-H]+ 171.055286 0(2.26) N=1C=NC(OC=2C=CC=CC2)=CC1 True
172.0388 999 [C10H11NO2-5H]+ 172.039306 0.001(2.94) N=COC=1C=CC=CC1C=COC True
182.0473 100 [C11H10N2O-4H]+ 182.047466 0(0.91) N=1C=NC(OC=2C=CC=CC2C)=CC1 False
183.0548 610 [C11H10N2O-3H]+ 183.055292 0(2.68) N=1C=NC(OC=2C=CC=CC2C)=CC1 True
199.0498 353 [C11H10N2O2-3H]+ 199.05021 0(2.06) OC1=NC=NC(OC=2C=CC=CC2C)=C1 True
200.034 528 [C11H11NO3-5H]+ 200.034225 0(1.12) O=CC(=COC)C=1C=CC=CC1OC=N True
210.0426 230 [C12H10N2O2-4H]+ 210.042385 0(1.02) O=CCC=1C=CC=CC1OC=2N=CN=CC2 False
272.0815 443 [C14H12N2O4]+ 272.079163 0.002(8.59) O=C(O)C(=COC)C=1C=CC=CC1OC=2N=CN=CC2 False
300.0764 483 [C15H14N2O5-2H]+ 300.074072 0.002(7.76) O=C(OC)C(=COC)C=1C=CC=CC1OC=2N=CN=C(O)C2 False
328.0712 944 [C19H13N3O3-3H]+ 328.071679 0(1.46) N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3CC=O)=C2 True
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
89.0386 43.6 106
102.0338 27.4 67
104.0492 46.6 114
114.0338 34.9 85
116.0494 50.3 122
120.0442 41.9 102
127.0415 29.1 71
128.0494 32.1 78
129.044 113.8 277
130.0389 113.1 275
133.0517 96.7 235
134.0596 96.2 234
141.0447 42.6 104
143.0594 51.1 124
144.0443 66.7 162
145.0518 81.4 198
155.0597 45.3 110
156.0439 373.9 910
169.0398 34.8 85
170.0475 43.3 105
171.0549 104.2 254
172.0388 410.5 999
182.0473 41.0 100
183.0548 250.5 610
199.0498 145.0 353
200.034 217.1 528
201.0417 69.9 170
210.0426 94.6 230
211.0499 42.0 102
245.0713 47.8 116
272.0815 181.9 443
273.0727 101.2 246
300.0764 198.4 483
301.0842 123.7 301
328.0712 387.9 944
328.1027 26.7 65
329.0789 207.9 506
//
