ACCESSION: MSBNK-LCSB-LU120805
RECORD_TITLE: Azoxystrobin; LC-ESI-QFT; MS2; CE: 75; 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 8790
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8788
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 25802690.34375
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: splash10-05gi-0910000000-8349ff1175fc4ac3ec4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.45
51.0229 C4H3+ 1 51.0229 -0.3
53.0022 C3HO+ 1 53.0022 0.27
53.0386 C4H5+ 1 53.0386 0.76
54.0464 C4H6+ 1 54.0464 -0.35
55.0179 C3H3O+ 1 55.0178 0.54
63.0229 C5H3+ 1 63.0229 0.05
64.0307 C5H4+ 1 64.0308 -0.41
65.0386 C5H5+ 1 65.0386 -0.1
66.0464 C5H6+ 1 66.0464 0.33
68.013 C3H2NO+ 1 68.0131 -0.91
68.9971 C3HO2+ 1 68.9971 -0.16
69.9923 C2NO2+ 1 69.9924 -0.28
75.0228 C6H3+ 1 75.0229 -1.13
75.0439 C3H7O2+ 1 75.0441 -2.39
76.0182 C5H2N+ 1 76.0182 0.31
77.0384 C6H5+ 1 77.0386 -2.41
78.0338 C5H4N+ 1 78.0338 -0.9
78.0464 C6H6+ 1 78.0464 0.43
79.0182 C5H3O+ 1 79.0178 3.97
79.0415 C5H5N+ 1 79.0417 -1.99
79.0543 C6H7+ 1 79.0542 0.39
80.013 C4H2NO+ 1 80.0131 -0.63
80.0494 C5H6N+ 1 80.0495 -0.83
82.0287 C4H4NO+ 1 82.0287 -0.43
83.0128 C4H3O2+ 1 83.0128 0.04
89.0386 C7H5+ 1 89.0386 0.13
90.0338 C6H4N+ 1 90.0338 0.26
90.0465 C7H6+ 1 90.0464 0.74
91.0418 C6H5N+ 1 91.0417 1.12
91.0543 C7H7+ 1 91.0542 0.42
92.0256 C6H4O+ 2 92.0257 -1.04
92.0366 C5H4N2+ 1 92.0369 -2.9
92.0495 C6H6N+ 1 92.0495 -0.11
93.0336 C6H5O+ 1 93.0335 1.04
94.0412 C6H6O+ 2 94.0413 -1.38
95.0492 C6H7O+ 2 95.0491 0.59
101.0386 C8H5+ 1 101.0386 0.35
102.0338 C7H4N+ 1 102.0338 -0.11
102.0465 C8H6+ 1 102.0464 1.06
103.0416 C7H5N+ 1 103.0417 -0.22
103.0543 C8H7+ 1 103.0542 0.79
104.0495 C7H6N+ 1 104.0495 0.18
105.0336 C7H5O+ 2 105.0335 0.93
105.0449 C6H5N2+ 1 105.0447 1.41
105.0574 C7H7N+ 1 105.0573 0.66
106.0288 C6H4NO+ 1 106.0287 0.27
106.0412 C7H6O+ 2 106.0413 -0.77
106.0651 C7H8N+ 1 106.0651 0.11
107.0492 C7H7O+ 2 107.0491 0.21
108.0443 C6H6NO+ 1 108.0444 -1.14
111.0441 C6H7O2+ 2 111.0441 0.78
114.0339 C8H4N+ 1 114.0338 0.6
115.0417 C8H5N+ 1 115.0417 0.76
115.0543 C9H7+ 1 115.0542 0.94
116.0495 C8H6N+ 1 116.0495 0.46
117.0335 C8H5O+ 2 117.0335 0.15
117.0573 C8H7N+ 1 117.0573 0.17
118.0287 C7H4NO+ 1 118.0287 -0.5
118.0414 C8H6O+ 2 118.0413 0.31
118.0526 C7H6N2+ 1 118.0525 0.68
118.0653 C8H8N+ 1 118.0651 1.17
119.0367 C7H5NO+ 1 119.0366 0.75
119.0491 C8H7O+ 2 119.0491 -0.1
120.0444 C7H6NO+ 1 120.0444 0.33
121.0282 C7H5O2+ 2 121.0284 -1.29
121.0521 C7H7NO+ 1 121.0522 -0.58
121.0648 C8H9O+ 2 121.0648 0.09
124.0519 C7H8O2+ 2 124.0519 0.43
127.0417 C9H5N+ 1 127.0417 0.49
128.0495 C9H6N+ 1 128.0495 0.45
129.0336 C9H5O+ 2 129.0335 0.87
129.0448 C8H5N2+ 1 129.0447 0.25
130.0288 C8H4NO+ 1 130.0287 0.67
130.0401 C7H4N3+ 2 130.04 0.65
130.0652 C9H8N+ 1 130.0651 0.37
131.0366 C8H5NO+ 1 131.0366 0.46
131.0491 C9H7O+ 2 131.0491 -0.26
131.0553 H9N3O5+ 1 131.0537 12.21
131.0602 C8H7N2+ 1 131.0604 -0.98
132.0444 C8H6NO+ 1 132.0444 0.01
133.0285 C8H5O2+ 2 133.0284 0.42
133.0523 C8H7NO+ 1 133.0522 0.27
134.0363 C8H6O2+ 2 134.0362 0.78
134.0601 C8H8NO+ 1 134.06 0.17
140.0495 C10H6N+ 1 140.0495 0.1
141.0448 C9H5N2+ 1 141.0447 0.25
142.0526 C9H6N2+ 1 142.0525 0.27
143.0367 C9H5NO+ 1 143.0366 0.65
143.0604 C9H7N2+ 1 143.0604 0.5
144.0444 C9H6NO+ 1 144.0444 0.34
145.0284 C9H5O2+ 2 145.0284 0.09
145.0523 C9H7NO+ 1 145.0522 0.57
146.0237 C8H4NO2+ 1 146.0237 0.44
146.0601 C9H8NO+ 1 146.06 0.59
147.0442 C9H7O2+ 2 147.0441 0.85
147.0554 C8H7N2O+ 1 147.0553 0.94
148.0395 C8H6NO2+ 1 148.0393 1.2
148.0755 C9H10NO+ 1 148.0757 -1.54
149.0473 C8H7NO2+ 1 149.0471 1.41
150.0551 C8H8NO2+ 1 150.055 0.71
153.0448 C10H5N2+ 1 153.0447 0.55
154.0288 C10H4NO+ 1 154.0287 0.61
154.0406 C9H4N3+ 2 154.04 3.95
154.0526 C10H6N2+ 1 154.0525 0.57
155.0368 C10H5NO+ 1 155.0366 1.21
155.0604 C10H7N2+ 1 155.0604 -0.01
156.0444 C10H6NO+ 1 156.0444 0.05
157.0283 C10H5O2+ 2 157.0284 -0.48
157.0397 C9H5N2O+ 1 157.0396 0.58
157.0523 C10H7NO+ 1 157.0522 0.36
158.0363 C10H6O2+ 2 158.0362 0.22
158.0472 C9H6N2O+ 1 158.0475 -1.63
158.0602 C10H8NO+ 1 158.06 0.96
159.0316 C9H5NO2+ 1 159.0315 0.64
159.0553 C9H7N2O+ 1 159.0553 0.13
160.0394 C9H6NO2+ 1 160.0393 0.47
160.0754 C10H10NO+ 2 160.0757 -1.78
161.0471 C9H7NO2+ 1 161.0471 -0.18
161.0711 C9H9N2O+ 1 161.0709 0.83
162.0313 C9H6O3+ 2 162.0311 1.1
162.055 C9H8NO2+ 1 162.055 0.41
168.0445 C11H6NO+ 1 168.0444 0.8
169.0397 C10H5N2O+ 1 169.0396 0.56
169.0521 C11H7NO+ 2 169.0522 -0.9
170.0237 C10H4NO2+ 1 170.0237 0.24
170.0476 C10H6N2O+ 1 170.0475 0.57
170.0604 C11H8NO+ 1 170.06 2.17
171.0554 C10H7N2O+ 1 171.0553 0.58
172.0393 C10H6NO2+ 1 172.0393 0.09
173.0473 C10H7NO2+ 1 173.0471 0.9
174.0184 C9H4NO3+ 1 174.0186 -0.71
174.0553 C10H8NO2+ 1 174.055 1.79
175.039 C10H7O3+ 2 175.039 0.08
177.0546 C10H9O3+ 2 177.0546 0.11
181.0396 C11H5N2O+ 2 181.0396 -0.41
181.0638 C11H7N3+ 2 181.0634 1.75
182.0476 C11H6N2O+ 1 182.0475 0.53
182.0714 C11H8N3+ 2 182.0713 0.83
183.0554 C11H7N2O+ 1 183.0553 0.71
184.0394 C11H6NO2+ 1 184.0393 0.51
184.0628 C11H8N2O+ 2 184.0631 -1.85
185.0238 C11H5O3+ 3 185.0233 2.7
185.0466 C11H7NO2+ 2 185.0471 -2.78
186.0421 C10H6N2O2+ 2 186.0424 -1.58
186.0551 C11H8NO2+ 1 186.055 0.95
187.0498 C10H7N2O2+ 2 187.0502 -2.2
188.0709 C11H10NO2+ 1 188.0706 1.79
189.0696 C15H9+ 1 189.0699 -1.22
190.0497 C10H8NO3+ 2 190.0499 -0.79
190.0651 C14H8N+ 2 190.0651 -0.05
191.0733 C14H9N+ 1 191.073 1.89
195.0549 C12H7N2O+ 2 195.0553 -1.84
197.0347 C11H5N2O2+ 2 197.0346 0.67
197.0705 C12H9N2O+ 2 197.0709 -2.01
198.0427 C11H6N2O2+ 1 198.0424 1.84
199.0503 C11H7N2O2+ 2 199.0502 0.25
200.0343 C11H6NO3+ 2 200.0342 0.53
201.0424 C11H7NO3+ 2 201.042 1.77
201.0653 C11H9N2O2+ 2 201.0659 -2.51
203.0727 C15H9N+ 2 203.073 -1.04
204.081 C15H10N+ 2 204.0808 1.23
205.0659 C15H9O+ 2 205.0648 5.45
205.0762 C14H9N2+ 2 205.076 0.97
206.0603 C14H8NO+ 2 206.06 1.17
207.0553 C13H7N2O+ 2 207.0553 -0.05
210.0423 C12H6N2O2+ 2 210.0424 -0.29
210.0663 C12H8N3O+ 3 210.0662 0.34
211.0503 C12H7N2O2+ 2 211.0502 0.39
214.0374 C11H6N2O3+ 2 214.0373 0.72
216.0678 C15H8N2+ 2 216.0682 -1.9
216.0809 C16H10N+ 2 216.0808 0.56
217.0764 C15H9N2+ 2 217.076 1.72
218.0837 C15H10N2+ 2 218.0838 -0.78
219.0681 C15H9NO+ 2 219.0679 0.95
219.0919 C15H11N2+ 2 219.0917 0.86
220.0755 C15H10NO+ 2 220.0757 -0.76
221.0719 C14H9N2O+ 1 221.0709 4.53
227.0445 C12H7N2O3+ 2 227.0451 -2.54
228.0682 C16H8N2+ 2 228.0682 -0.02
229.0758 C16H9N2+ 2 229.076 -0.79
230.0597 C16H8NO+ 2 230.06 -1.27
231.0914 C16H11N2+ 2 231.0917 -1.26
232.0634 C15H8N2O+ 2 232.0631 1.31
232.0756 C16H10NO+ 2 232.0757 -0.28
232.0869 C15H10N3+ 3 232.0869 -0.1
233.0714 C15H9N2O+ 2 233.0709 1.98
234.091 C16H12NO+ 2 234.0913 -1.34
236.0709 C15H10NO2+ 2 236.0706 1.35
242.0322 C12H6N2O4+ 2 242.0322 -0.04
244.075 C17H10NO+ 3 244.0757 -2.99
244.087 C16H10N3+ 3 244.0869 0.44
245.0709 C16H9N2O+ 2 245.0709 -0.14
245.0949 C16H11N3+ 3 245.0947 0.71
246.0785 C16H10N2O+ 2 246.0788 -0.99
247.0866 C16H11N2O+ 2 247.0866 0.15
248.0713 C16H10NO2+ 2 248.0706 2.78
254.0711 C17H8N3+ 3 254.0713 -0.57
256.0873 C17H10N3+ 3 256.0869 1.38
257.0712 C17H9N2O+ 2 257.0709 0.89
258.0793 C17H10N2O+ 2 258.0788 2.03
259.087 C17H11N2O+ 2 259.0866 1.51
260.07 C17H10NO2+ 3 260.0706 -2.5
261.0783 C17H11NO2+ 2 261.0784 -0.31
271.0872 C18H11N2O+ 2 271.0866 2.33
272.0819 C17H10N3O+ 3 272.0818 0.28
273.0659 C17H9N2O2+ 3 273.0659 0.15
273.0899 C17H11N3O+ 3 273.0897 0.69
274.0739 C17H10N2O2+ 3 274.0737 0.67
275.0812 C17H11N2O2+ 2 275.0815 -1.26
283.0747 C18H9N3O+ 3 283.074 2.32
284.0816 C18H10N3O+ 3 284.0818 -0.84
285.066 C18H9N2O2+ 2 285.0659 0.64
286.0739 C18H10N2O2+ 2 286.0737 0.92
287.0821 C18H11N2O2+ 2 287.0815 2.16
288.0652 C18H10NO3+ 3 288.0655 -1.05
300.0769 C18H10N3O2+ 3 300.0768 0.35
301.0844 C18H11N3O2+ 3 301.0846 -0.6
312.076 C19H10N3O2+ 3 312.0768 -2.46
328.0717 C19H10N3O3+ 2 328.0717 0.18
329.08 C19H11N3O3+ 2 329.0795 1.63
PK$NUM_PEAK: 221
PK$PEAK: m/z int. rel.int.
50.0151 6243.8 2
51.0229 8162.1 3
53.0022 28273.6 10
53.0386 20587.8 7
54.0464 5235.5 1
55.0179 28652.8 10
63.0229 18174 6
64.0307 9850.2 3
65.0386 58771.8 22
66.0464 34592.2 13
68.013 18729.6 7
68.9971 81552.9 30
69.9923 6383.7 2
75.0228 41644.5 15
75.0439 6362.1 2
76.0182 8189.6 3
77.0384 27330.9 10
78.0338 36541.1 13
78.0464 29657.7 11
79.0182 5507.4 2
79.0415 17628.2 6
79.0543 45283.7 17
80.013 5912.3 2
80.0494 4522.5 1
82.0287 29913.1 11
83.0128 5588.7 2
89.0386 311668.1 118
90.0338 6042.9 2
90.0465 16552.5 6
91.0418 60859.4 23
91.0543 100740.7 38
92.0256 27693.7 10
92.0366 6678.2 2
92.0495 45552.1 17
93.0336 8540.5 3
94.0412 13464.2 5
95.0492 66201.7 25
101.0386 15003.5 5
102.0338 73157.6 27
102.0465 31411 11
103.0416 56237.7 21
103.0543 49123.7 18
104.0495 249387.8 94
105.0336 69791.5 26
105.0449 25343.3 9
105.0574 34073.2 12
106.0288 6481.6 2
106.0412 8383.5 3
106.0651 34545.3 13
107.0492 60100.6 22
108.0443 12026.2 4
111.0441 10227.9 3
114.0339 189317.2 71
115.0417 35054.3 13
115.0543 26014.6 9
116.0495 255377.9 96
117.0335 110857.7 41
117.0573 58540.1 22
118.0287 6351 2
118.0414 59727.8 22
118.0526 6670.5 2
118.0653 10399.9 3
119.0367 88406.5 33
119.0491 35792.3 13
120.0444 280077.6 106
121.0282 6955.3 2
121.0521 15091.2 5
121.0648 32418 12
124.0519 8934.1 3
127.0417 157316.2 59
128.0495 141023.2 53
129.0336 89592.5 33
129.0448 424214.5 160
130.0288 143583.2 54
130.0401 369851 140
130.0652 18943.3 7
131.0366 14517.5 5
131.0491 29383.2 11
131.0553 5788.5 2
131.0602 31934.4 12
132.0444 81621.8 30
133.0285 79109.4 29
133.0523 416321 157
134.0363 61086.6 23
134.0601 422384.4 160
140.0495 29003.7 10
141.0448 74541.4 28
142.0526 28839 10
143.0367 90650.4 34
143.0604 166824.4 63
144.0444 282184.1 106
145.0284 67819.2 25
145.0523 261862.3 99
146.0237 122191.6 46
146.0601 59103.3 22
147.0442 14510.7 5
147.0554 23034 8
148.0395 7068.2 2
148.0755 4990.4 1
149.0473 6507.1 2
150.0551 19232.6 7
153.0448 13691.6 5
154.0288 19015.4 7
154.0406 7203.1 2
154.0526 32178.2 12
155.0368 38276.5 14
155.0604 189723.9 71
156.0444 2248018.2 851
157.0283 24096.8 9
157.0397 8496.8 3
157.0523 40337 15
158.0363 12166 4
158.0472 5522.5 2
158.0602 9475.8 3
159.0316 32352.7 12
159.0553 74489.1 28
160.0394 26200.5 9
160.0754 6868.8 2
161.0471 13862.7 5
161.0711 27899.9 10
162.0313 43676.3 16
162.055 30826.7 11
168.0445 7076.3 2
169.0397 72196 27
169.0521 7766.7 2
170.0237 17491.9 6
170.0476 122621.5 46
170.0604 11334.1 4
171.0554 396505.7 150
172.0393 2637116.2 999
173.0473 38341.9 14
174.0184 7164 2
174.0553 9001.2 3
175.039 10862.7 4
177.0546 15973.6 6
181.0396 50482.8 19
181.0638 10745.7 4
182.0476 116033.1 43
182.0714 19215.6 7
183.0554 490735.4 185
184.0394 29572.5 11
184.0628 5616.1 2
185.0238 6739.2 2
185.0466 6997.3 2
186.0421 11042.5 4
186.0551 36511.6 13
187.0498 20409.2 7
188.0709 23985.8 9
189.0696 6240.1 2
190.0497 17314.7 6
190.0651 14995.6 5
191.0733 6337 2
195.0549 9518.3 3
197.0347 32742.9 12
197.0705 10528.7 3
198.0427 5551.1 2
199.0503 329739.4 124
200.0343 485150.3 183
201.0424 76325.9 28
201.0653 21987.2 8
203.0727 8022.9 3
204.081 25753.9 9
205.0659 7073.3 2
205.0762 17626.8 6
206.0603 8025.9 3
207.0553 8268.4 3
210.0423 75174.9 28
210.0663 10124.1 3
211.0503 71654 27
214.0374 8373.9 3
216.0678 7811.4 2
216.0809 7514.4 2
217.0764 20470.5 7
218.0837 48144.1 18
219.0681 8504.8 3
219.0919 12655.3 4
220.0755 16025.2 6
221.0719 6699.7 2
227.0445 20981.2 7
228.0682 7954.8 3
229.0758 38139.2 14
230.0597 7319 2
231.0914 14118.3 5
232.0634 4609.3 1
232.0756 17796 6
232.0869 12091.2 4
233.0714 46436.5 17
234.091 5060 1
236.0709 8005.3 3
242.0322 97872.4 37
244.075 5350.2 2
244.087 74109.4 28
245.0709 127979.2 48
245.0949 11747.7 4
246.0785 31754 12
247.0866 21425.5 8
248.0713 7366.8 2
254.0711 6088.6 2
256.0873 18918.3 7
257.0712 16608.3 6
258.0793 24054.3 9
259.087 22435.9 8
260.07 8489.7 3
261.0783 9179.6 3
271.0872 8999.5 3
272.0819 296093.1 112
273.0659 114521.5 43
273.0899 36529.1 13
274.0739 43416.8 16
275.0812 46839.2 17
283.0747 10270.4 3
284.0816 21178.9 8
285.066 10249.6 3
286.0739 6801.1 2
287.0821 19477.2 7
288.0652 4353.2 1
300.0769 251252.9 95
301.0844 54237.7 20
312.076 7366.5 2
328.0717 458735.9 173
329.08 28481.8 10
//
