ACCESSION: MSBNK-LCSB-LU120803
RECORD_TITLE: Azoxystrobin; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1208
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8824
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8823
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Azoxystrobin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H17N3O5
CH$EXACT_MASS: 403.1168
CH$SMILES: CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1
CH$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: CHEBI
40909
CH$LINK: KEGG
C18558
CH$LINK: PUBCHEM
CID:3034285
CH$LINK: INCHIKEY
WFDXOXNFNRHQEC-GHRIWEEISA-N
CH$LINK: CHEMSPIDER
2298772
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.922 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22578271
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-004i-0339000000-e80dd9862f92493c4ff2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.02
68.0256 C4H4O+ 1 68.0257 -0.61
68.9971 C3HO2+ 1 68.9971 0.39
75.0441 C3H7O2+ 1 75.0441 0.66
79.0541 C6H7+ 1 79.0542 -1.73
82.0287 C4H4NO+ 1 82.0287 -0.33
83.0128 C4H3O2+ 1 83.0128 0.13
89.0385 C7H5+ 1 89.0386 -0.47
91.0543 C7H7+ 1 91.0542 0.92
102.034 C7H4N+ 1 102.0338 1.31
103.0542 C8H7+ 1 103.0542 -0.1
104.0496 C7H6N+ 1 104.0495 0.92
105.0335 C7H5O+ 2 105.0335 0.49
106.0652 C7H8N+ 1 106.0651 0.55
107.0491 C7H7O+ 2 107.0491 -0.15
114.0339 C8H4N+ 1 114.0338 0.33
115.0543 C9H7+ 1 115.0542 1.01
116.0496 C8H6N+ 1 116.0495 0.99
117.0335 C8H5O+ 2 117.0335 0.02
117.0576 C8H7N+ 1 117.0573 2.38
119.0365 C7H5NO+ 1 119.0366 -0.53
119.0493 C8H7O+ 2 119.0491 1.11
120.0445 C7H6NO+ 1 120.0444 0.52
121.0286 C7H5O2+ 2 121.0284 1.99
121.0648 C8H9O+ 2 121.0648 0.09
129.0334 C9H5O+ 2 129.0335 -0.91
129.0447 C8H5N2+ 1 129.0447 -0.46
130.0401 C7H4N3+ 2 130.04 1.35
130.0526 C8H6N2+ 1 130.0525 0.04
130.0651 C9H8N+ 1 130.0651 -0.21
131.0493 C9H7O+ 2 131.0491 1.13
131.0605 C8H7N2+ 1 131.0604 0.76
132.0443 C8H6NO+ 1 132.0444 -0.79
133.0285 C8H5O2+ 2 133.0284 1
133.0523 C8H7NO+ 1 133.0522 0.38
134.06 C8H8NO+ 1 134.06 -0.06
141.0445 C9H5N2+ 1 141.0447 -1.7
143.0604 C9H7N2+ 1 143.0604 0.18
144.0447 C9H6NO+ 1 144.0444 1.93
145.0284 C9H5O2+ 2 145.0284 -0.02
145.0521 C9H7NO+ 1 145.0522 -0.48
146.0601 C9H8NO+ 1 146.06 0.38
147.044 C9H7O2+ 2 147.0441 -0.29
148.0518 C9H8O2+ 2 148.0519 -0.58
155.0601 C10H7N2+ 1 155.0604 -2.07
156.0443 C10H6NO+ 1 156.0444 -0.54
157.0285 C10H5O2+ 2 157.0284 0.5
157.0524 C10H7NO+ 1 157.0522 1.14
158.0359 C10H6O2+ 2 158.0362 -2.19
158.0602 C10H8NO+ 1 158.06 1.15
159.0553 C9H7N2O+ 1 159.0553 0.13
160.0393 C9H6NO2+ 1 160.0393 0.09
160.087 C9H10N3+ 2 160.0869 0.3
161.0708 C9H9N2O+ 1 161.0709 -0.78
162.055 C9H8NO2+ 1 162.055 0.31
168.0444 C11H6NO+ 1 168.0444 0.16
169.0396 C10H5N2O+ 1 169.0396 -0.35
170.0237 C10H4NO2+ 1 170.0237 0.24
170.0477 C10H6N2O+ 1 170.0475 1.65
170.0599 C11H8NO+ 2 170.06 -0.79
171.0317 C10H5NO2+ 1 171.0315 1.51
171.0553 C10H7N2O+ 1 171.0553 0.05
172.0392 C10H6NO2+ 1 172.0393 -0.44
173.0472 C10H7NO2+ 1 173.0471 0.55
174.0551 C10H8NO2+ 1 174.055 0.73
175.0388 C10H7O3+ 2 175.039 -1.23
176.0705 C10H10NO2+ 2 176.0706 -0.81
177.0545 C10H9O3+ 2 177.0546 -0.49
182.0475 C11H6N2O+ 2 182.0475 0.28
182.0714 C11H8N3+ 2 182.0713 0.5
183.0553 C11H7N2O+ 2 183.0553 0.29
184.0389 C11H6NO2+ 2 184.0393 -2.15
184.0633 C11H8N2O+ 1 184.0631 0.89
185.0235 C11H5O3+ 3 185.0233 1.13
185.0338 C10H5N2O2+ 2 185.0346 -4.16
185.0468 C11H7NO2+ 2 185.0471 -1.54
185.0709 C11H9N2O+ 2 185.0709 0
186.055 C11H8NO2+ 2 186.055 0.38
186.0652 C10H8N3O+ 3 186.0662 -5.54
187.0502 C10H7N2O2+ 2 187.0502 0.24
188.0709 C11H10NO2+ 1 188.0706 1.55
190.0499 C10H8NO3+ 2 190.0499 0.41
196.051 C11H6N3O+ 2 196.0505 2.25
197.071 C12H9N2O+ 2 197.0709 0.24
198.056 C12H8NO2+ 1 198.055 5.37
198.0668 C11H8N3O+ 2 198.0662 3.28
198.0786 C12H10N2O+ 2 198.0788 -0.59
199.0501 C11H7N2O2+ 2 199.0502 -0.36
200.0342 C11H6NO3+ 2 200.0342 -0.08
201.0421 C11H7NO3+ 2 201.042 0.48
201.0657 C11H9N2O2+ 2 201.0659 -0.92
202.0496 C11H8NO3+ 2 202.0499 -1.09
207.0555 C13H7N2O+ 2 207.0553 1.06
210.0424 C12H6N2O2+ 2 210.0424 0.15
210.0662 C12H8N3O+ 3 210.0662 -0.1
211.0502 C12H7N2O2+ 2 211.0502 0.03
211.074 C12H9N3O+ 3 211.074 -0.07
212.0344 C12H6NO3+ 2 212.0342 0.95
216.0655 C12H10NO3+ 2 216.0655 -0.09
218.0841 C15H10N2+ 2 218.0838 1.32
221.0718 C14H9N2O+ 1 221.0709 4.12
223.074 C13H9N3O+ 3 223.074 0.11
225.066 C13H9N2O2+ 2 225.0659 0.53
227.0445 C12H7N2O3+ 2 227.0451 -2.81
231.0917 C16H11N2+ 2 231.0917 0.06
232.076 C16H10NO+ 2 232.0757 1.43
233.0711 C15H9N2O+ 2 233.0709 0.74
234.0792 C15H10N2O+ 2 234.0788 1.8
234.0915 C16H12NO+ 2 234.0913 0.81
239.0454 C13H7N2O3+ 2 239.0451 1
242.0322 C12H6N2O4+ 2 242.0322 -0.1
244.0752 C17H10NO+ 3 244.0757 -2.05
244.0874 C16H10N3+ 3 244.0869 2
245.071 C16H9N2O+ 2 245.0709 0.17
245.0951 C16H11N3+ 3 245.0947 1.39
246.0789 C16H10N2O+ 2 246.0788 0.38
246.0912 C17H12NO+ 2 246.0913 -0.44
247.0862 C16H11N2O+ 2 247.0866 -1.64
248.0711 C16H10NO2+ 2 248.0706 1.92
253.0616 C14H9N2O3+ 3 253.0608 3.24
256.0872 C17H10N3+ 3 256.0869 1.14
257.0708 C17H9N2O+ 2 257.0709 -0.66
257.095 C17H11N3+ 3 257.0947 0.98
258.0792 C17H10N2O+ 2 258.0788 1.79
259.0868 C17H11N2O+ 2 259.0866 0.92
260.0704 C17H10NO2+ 3 260.0706 -0.74
261.0787 C17H11NO2+ 2 261.0784 0.97
261.1021 C17H13N2O+ 2 261.1022 -0.68
262.0864 C17H12NO2+ 2 262.0863 0.7
271.0877 C18H11N2O+ 2 271.0866 4.02
272.0819 C17H10N3O+ 3 272.0818 0.39
273.0659 C17H9N2O2+ 3 273.0659 0.15
273.0898 C17H11N3O+ 3 273.0897 0.58
274.0733 C17H10N2O2+ 2 274.0737 -1.34
274.0866 C18H12NO2+ 2 274.0863 1.1
275.0813 C17H11N2O2+ 2 275.0815 -0.7
276.0647 C17H10NO3+ 3 276.0655 -2.82
284.0821 C18H10N3O+ 3 284.0818 1.09
285.0662 C18H9N2O2+ 2 285.0659 1.29
285.09 C18H11N3O+ 3 285.0897 1.27
286.0739 C18H10N2O2+ 2 286.0737 0.82
286.0976 C18H12N3O+ 3 286.0975 0.37
287.0816 C18H11N2O2+ 2 287.0815 0.35
288.0649 C18H10NO3+ 3 288.0655 -2
288.0892 C18H12N2O2+ 2 288.0893 -0.43
288.1132 C18H14N3O+ 3 288.1131 0.29
289.0971 C18H13N2O2+ 2 289.0972 -0.26
299.0814 C19H11N2O2+ 2 299.0815 -0.34
300.0766 C18H10N3O2+ 3 300.0768 -0.57
301.0842 C18H11N3O2+ 3 301.0846 -1.42
302.0681 C18H10N2O3+ 2 302.0686 -1.63
303.0766 C18H11N2O3+ 2 303.0764 0.65
312.0767 C19H10N3O2+ 3 312.0768 -0.02
313.0615 C19H9N2O3+ 2 313.0608 2.2
314.0918 C19H12N3O2+ 3 314.0924 -1.84
315.0768 C19H11N2O3+ 2 315.0764 1.25
315.1005 C19H13N3O2+ 3 315.1002 0.74
316.1078 C19H14N3O2+ 3 316.1081 -0.74
317.092 C19H13N2O3+ 2 317.0921 -0.09
326.0919 C20H12N3O2+ 3 326.0924 -1.64
328.0718 C19H10N3O3+ 2 328.0717 0.37
329.0794 C19H11N3O3+ 2 329.0795 -0.13
343.0949 C20H13N3O3+ 2 343.0951 -0.61
344.1029 C20H14N3O3+ 2 344.103 -0.19
345.0871 C20H13N2O4+ 1 345.087 0.23
372.0979 C21H14N3O4+ 1 372.0979 0
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
55.0178 4994.3 1
68.0256 8651 1
68.9971 15547.9 3
75.0441 9344.9 2
79.0541 7470.8 1
82.0287 31837.4 6
83.0128 26399 5
89.0385 18530.5 4
91.0543 12257.1 2
102.034 5038 1
103.0542 12441.8 2
104.0496 6577.6 1
105.0335 7634.4 1
106.0652 21843.3 4
107.0491 58850.1 12
114.0339 13921.7 3
115.0543 5998.3 1
116.0496 12900.4 2
117.0335 7795.7 1
117.0576 5821.2 1
119.0365 8309.4 1
119.0493 6458.2 1
120.0445 49911.7 10
121.0286 6242.5 1
121.0648 19935.2 4
129.0334 6647.4 1
129.0447 96720.9 21
130.0401 28397.2 6
130.0526 7462.9 1
130.0651 5353.3 1
131.0493 15384.9 3
131.0605 8169.5 1
132.0443 18421.2 4
133.0285 6411.4 1
133.0523 42132.4 9
134.06 476709.5 103
141.0445 21434.9 4
143.0604 233049.2 50
144.0447 14332.3 3
145.0284 165344.3 35
145.0521 41170.3 8
146.0601 20471.6 4
147.044 15121.9 3
148.0518 5655.4 1
155.0601 18580.5 4
156.0443 122822 26
157.0285 14436.3 3
157.0524 6443.4 1
158.0359 6900.4 1
158.0602 10171.9 2
159.0553 26943 5
160.0393 33621.2 7
160.087 8247.1 1
161.0708 32494.8 7
162.055 74259.3 16
168.0444 4988 1
169.0396 152274.9 33
170.0237 9301.1 2
170.0477 16686.2 3
170.0599 18931.4 4
171.0317 34187.8 7
171.0553 155367 33
172.0392 285966.3 62
173.0472 44186.5 9
174.0551 16438.7 3
175.0388 8070.3 1
176.0705 6962.6 1
177.0545 107074 23
182.0475 30460.3 6
182.0714 92001.5 19
183.0553 480849.2 104
184.0389 24532.3 5
184.0633 6520.4 1
185.0235 19629.3 4
185.0338 8724.1 1
185.0468 4611.1 1
185.0709 14276.7 3
186.055 29907 6
186.0652 8208.9 1
187.0502 46084.9 10
188.0709 16081.3 3
190.0499 14060.6 3
196.051 15230.8 3
197.071 30516.1 6
198.056 5020.6 1
198.0668 5884.8 1
198.0786 18007.2 3
199.0501 60203.2 13
200.0342 82317.5 17
201.0421 340448.3 73
201.0657 201477.2 43
202.0496 21197 4
207.0555 15603.5 3
210.0424 140287.5 30
210.0662 137432.7 29
211.0502 43507 9
211.074 7916.5 1
212.0344 23198.9 5
216.0655 463727.7 100
218.0841 6755.6 1
221.0718 6103.3 1
223.074 11300.6 2
225.066 14401.7 3
227.0445 10253.9 2
231.0917 22662.9 4
232.076 10915.8 2
233.0711 13045.3 2
234.0792 6618.9 1
234.0915 9606.4 2
239.0454 10632.4 2
242.0322 176146.8 38
244.0752 5446.7 1
244.0874 8247.7 1
245.071 23061.3 5
245.0951 13679.5 2
246.0789 22620.1 4
246.0912 7961.8 1
247.0862 9049.8 1
248.0711 7464.6 1
253.0616 5148.3 1
256.0872 6416.2 1
257.0708 9647.1 2
257.095 4819.2 1
258.0792 16617.4 3
259.0868 21871.6 4
260.0704 12820.4 2
261.0787 11692.5 2
261.1021 17131.1 3
262.0864 23282.3 5
271.0877 22304.1 4
272.0819 128629.6 27
273.0659 88008.6 19
273.0898 175702 38
274.0733 15580.8 3
274.0866 12676.1 2
275.0813 45465.2 9
276.0647 6468.7 1
284.0821 22210 4
285.0662 11232.1 2
285.09 12697.4 2
286.0739 9944.1 2
286.0976 9873.6 2
287.0816 133447.8 28
288.0649 41058.7 8
288.0892 19665.6 4
288.1132 42887.6 9
289.0971 52357.5 11
299.0814 20230.3 4
300.0766 164866 35
301.0842 567984.8 123
302.0681 7322.4 1
303.0766 69900.9 15
312.0767 61234.8 13
313.0615 13546.2 2
314.0918 21790.2 4
315.0768 22855.6 4
315.1005 74121.5 16
316.1078 199427.2 43
317.092 47285.4 10
326.0919 6146.7 1
328.0718 447923 97
329.0794 4597300 999
343.0949 4618.2 1
344.1029 1826393.6 396
345.0871 4958.8 1
372.0979 218648.3 47
//
