ACCESSION: MSBNK-LCSB-LU120806
RECORD_TITLE: Azoxystrobin; LC-ESI-QFT; MS2; CE: 90; 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 8782
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8780
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 23585070
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: splash10-05fr-1900000000-5e5ee226aac469b1ef47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.52
51.023 C4H3+ 1 51.0229 1.05
53.0022 C3HO+ 1 53.0022 0.13
53.0386 C4H5+ 1 53.0386 0.33
54.0465 C4H6+ 1 54.0464 2.12
55.0178 C3H3O+ 1 55.0178 -0.43
63.0229 C5H3+ 1 63.0229 -0.07
64.0308 C5H4+ 1 64.0308 0.18
65.0385 C5H5+ 1 65.0386 -0.45
66.0464 C5H6+ 1 66.0464 -0.71
68.013 C3H2NO+ 1 68.0131 -0.68
68.9971 C3HO2+ 1 68.9971 -0.5
69.9924 C2NO2+ 1 69.9924 0.26
75.0229 C6H3+ 1 75.0229 -0.52
76.0181 C5H2N+ 1 76.0182 -1.49
77.0385 C6H5+ 1 77.0386 -0.92
78.0338 C5H4N+ 1 78.0338 -0.12
78.0464 C6H6+ 1 78.0464 0.24
79.0178 C5H3O+ 1 79.0178 -0.37
79.0417 C5H5N+ 1 79.0417 0.91
79.0542 C6H7+ 1 79.0542 0
80.013 C4H2NO+ 1 80.0131 -0.63
80.0494 C5H6N+ 1 80.0495 -1.22
82.0287 C4H4NO+ 1 82.0287 -0.8
89.0386 C7H5+ 1 89.0386 -0.13
90.0338 C6H4N+ 1 90.0338 0.01
90.0464 C7H6+ 1 90.0464 0.15
91.0417 C6H5N+ 1 91.0417 0.37
91.0543 C7H7+ 1 91.0542 0.42
92.0257 C6H4O+ 2 92.0257 0.28
92.0369 C5H4N2+ 1 92.0369 -0.49
92.0495 C6H6N+ 1 92.0495 0.22
93.0336 C6H5O+ 1 93.0335 1.62
94.0413 C6H6O+ 2 94.0413 -0.33
95.0492 C6H7O+ 2 95.0491 0.19
101.0386 C8H5+ 1 101.0386 0.42
102.0338 C7H4N+ 1 102.0338 0.19
102.0464 C8H6+ 1 102.0464 0.23
103.0417 C7H5N+ 1 103.0417 0.3
103.0542 C8H7+ 1 103.0542 -0.32
104.0495 C7H6N+ 1 104.0495 -0.04
105.0335 C7H5O+ 2 105.0335 0.49
105.0447 C6H5N2+ 1 105.0447 0.1
105.0573 C7H7N+ 1 105.0573 0.37
106.0288 C6H4NO+ 1 106.0287 0.77
106.0413 C7H6O+ 2 106.0413 -0.05
106.0651 C7H8N+ 1 106.0651 -0.17
107.0492 C7H7O+ 2 107.0491 0.71
108.0443 C6H6NO+ 1 108.0444 -1.07
111.0441 C6H7O2+ 2 111.0441 -0.04
114.0339 C8H4N+ 1 114.0338 0.27
115.0417 C8H5N+ 1 115.0417 0.1
115.0542 C9H7+ 1 115.0542 0.01
116.0495 C8H6N+ 1 116.0495 0.07
117.0335 C8H5O+ 2 117.0335 0.22
117.0573 C8H7N+ 1 117.0573 -0.03
118.0287 C7H4NO+ 1 118.0287 -0.7
118.0414 C8H6O+ 2 118.0413 0.44
118.0527 C7H6N2+ 1 118.0525 1.19
118.065 C8H8N+ 1 118.0651 -0.96
119.0366 C7H5NO+ 1 119.0366 -0.02
119.0492 C8H7O+ 2 119.0491 0.34
120.0444 C7H6NO+ 1 120.0444 0.08
121.0283 C7H5O2+ 2 121.0284 -0.98
121.0524 C7H7NO+ 1 121.0522 1.56
121.0647 C8H9O+ 2 121.0648 -0.6
124.0518 C7H8O2+ 2 124.0519 -0.92
127.0417 C9H5N+ 1 127.0417 0.25
128.0495 C9H6N+ 1 128.0495 -0.03
129.0335 C9H5O+ 2 129.0335 0.28
129.0447 C8H5N2+ 1 129.0447 -0.22
130.0288 C8H4NO+ 1 130.0287 0.44
130.04 C7H4N3+ 2 130.04 0.18
131.0366 C8H5NO+ 1 131.0366 0.11
131.0492 C9H7O+ 2 131.0491 0.2
131.0604 C8H7N2+ 1 131.0604 0.3
132.0444 C8H6NO+ 1 132.0444 -0.1
133.0284 C8H5O2+ 2 133.0284 0.31
133.0522 C8H7NO+ 1 133.0522 -0.19
134.0363 C8H6O2+ 2 134.0362 0.44
134.06 C8H8NO+ 1 134.06 -0.4
140.0496 C10H6N+ 1 140.0495 0.65
141.0447 C9H5N2+ 1 141.0447 -0.08
142.0526 C9H6N2+ 1 142.0525 0.59
142.0646 C10H8N+ 2 142.0651 -4.05
143.0366 C9H5NO+ 1 143.0366 -0.1
143.0604 C9H7N2+ 1 143.0604 0.07
144.0444 C9H6NO+ 1 144.0444 0.03
145.0285 C9H5O2+ 2 145.0284 0.82
145.0522 C9H7NO+ 1 145.0522 -0.06
146.0236 C8H4NO2+ 1 146.0237 -0.5
146.0601 C9H8NO+ 1 146.06 0.49
147.0438 C9H7O2+ 2 147.0441 -1.43
147.0555 C8H7N2O+ 1 147.0553 1.25
148.0395 C8H6NO2+ 1 148.0393 1.2
148.0756 C9H10NO+ 1 148.0757 -0.72
149.0471 C8H7NO2+ 1 149.0471 -0.22
150.0547 C8H8NO2+ 1 150.055 -1.93
153.0447 C10H5N2+ 1 153.0447 0.05
154.0288 C10H4NO+ 1 154.0287 0.7
154.0401 C9H4N3+ 2 154.04 0.98
154.0525 C10H6N2+ 1 154.0525 -0.62
155.0367 C10H5NO+ 1 155.0366 1.02
155.0603 C10H7N2+ 1 155.0604 -0.4
156.0444 C10H6NO+ 1 156.0444 -0.24
157.0284 C10H5O2+ 2 157.0284 0.11
157.0397 C9H5N2O+ 1 157.0396 0.48
157.0523 C10H7NO+ 1 157.0522 0.56
158.0361 C10H6O2+ 2 158.0362 -0.74
158.06 C10H8NO+ 1 158.06 -0.01
159.0317 C9H5NO2+ 1 159.0315 1.6
159.0552 C9H7N2O+ 1 159.0553 -0.74
160.0394 C9H6NO2+ 1 160.0393 0.76
160.0757 C10H10NO+ 1 160.0757 0.03
161.0472 C9H7NO2+ 1 161.0471 0.49
161.071 C9H9N2O+ 1 161.0709 0.36
162.0311 C9H6O3+ 2 162.0311 -0.31
162.0549 C9H8NO2+ 1 162.055 -0.63
169.0397 C10H5N2O+ 1 169.0396 0.47
170.0238 C10H4NO2+ 1 170.0237 1.05
170.0476 C10H6N2O+ 1 170.0475 0.57
170.0598 C11H8NO+ 2 170.06 -1.24
171.0553 C10H7N2O+ 1 171.0553 0.05
172.0392 C10H6NO2+ 1 172.0393 -0.35
173.0469 C10H7NO2+ 2 173.0471 -1.57
174.0177 C9H4NO3+ 1 174.0186 -4.83
174.0546 C10H8NO2+ 2 174.055 -1.81
176.0705 C10H10NO2+ 2 176.0706 -0.46
181.0396 C11H5N2O+ 2 181.0396 -0.16
181.0635 C11H7N3+ 2 181.0634 0.23
182.0475 C11H6N2O+ 2 182.0475 0.11
182.0712 C11H8N3+ 3 182.0713 -0.26
183.0554 C11H7N2O+ 1 183.0553 0.71
184.0393 C11H6NO2+ 2 184.0393 -0.07
185.0238 C11H5O3+ 3 185.0233 2.86
186.0423 C10H6N2O2+ 2 186.0424 -0.59
186.055 C11H8NO2+ 2 186.055 0.13
187.0501 C10H7N2O2+ 2 187.0502 -0.73
188.0704 C11H10NO2+ 2 188.0706 -0.89
189.0699 C15H9+ 1 189.0699 -0.09
190.0498 C10H8NO3+ 2 190.0499 -0.15
190.0652 C14H8N+ 2 190.0651 0.19
191.0729 C14H9N+ 2 191.073 -0.27
197.0347 C11H5N2O2+ 2 197.0346 0.59
199.0502 C11H7N2O2+ 2 199.0502 -0.06
200.0342 C11H6NO3+ 2 200.0342 0
201.0409 C11H7NO3+ 2 201.042 -5.75
203.0727 C15H9N+ 2 203.073 -1.27
204.0803 C15H10N+ 2 204.0808 -2.35
205.0647 C15H9O+ 2 205.0648 -0.28
205.076 C14H9N2+ 2 205.076 0
206.0602 C14H8NO+ 2 206.06 0.87
210.0423 C12H6N2O2+ 2 210.0424 -0.51
211.0504 C12H7N2O2+ 2 211.0502 0.82
214.0372 C11H6N2O3+ 2 214.0373 -0.42
216.0682 C15H8N2+ 2 216.0682 -0.06
216.0809 C16H10N+ 2 216.0808 0.7
217.0763 C15H9N2+ 2 217.076 1.3
218.0841 C15H10N2+ 2 218.0838 0.97
219.0673 C15H9NO+ 2 219.0679 -2.67
219.0917 C15H11N2+ 2 219.0917 0.09
220.0757 C15H10NO+ 2 220.0757 -0.07
221.0704 C14H9N2O+ 2 221.0709 -2.58
227.045 C12H7N2O3+ 2 227.0451 -0.66
228.0672 C16H8N2+ 2 228.0682 -4.57
229.076 C16H9N2+ 2 229.076 0.07
230.0601 C16H8NO+ 2 230.06 0.19
231.0916 C16H11N2+ 2 231.0917 -0.27
232.0626 C15H8N2O+ 2 232.0631 -2.38
232.0755 C16H10NO+ 2 232.0757 -0.88
232.0871 C15H10N3+ 3 232.0869 0.76
233.0708 C15H9N2O+ 2 233.0709 -0.44
242.0323 C12H6N2O4+ 2 242.0322 0.28
243.0913 C17H11N2+ 2 243.0917 -1.54
244.0754 C17H10NO+ 2 244.0757 -1.18
244.0871 C16H10N3+ 3 244.0869 0.87
245.0708 C16H9N2O+ 2 245.0709 -0.39
246.0784 C16H10N2O+ 2 246.0788 -1.67
247.0863 C16H11N2O+ 2 247.0866 -1.21
254.0706 C17H8N3+ 3 254.0713 -2.67
256.0871 C17H10N3+ 3 256.0869 0.67
257.0709 C17H9N2O+ 2 257.0709 -0.3
258.0789 C17H10N2O+ 2 258.0788 0.49
259.0856 C17H11N2O+ 2 259.0866 -3.67
260.0696 C17H10NO2+ 3 260.0706 -3.79
271.0865 C18H11N2O+ 2 271.0866 -0.25
272.0819 C17H10N3O+ 3 272.0818 0.28
273.0659 C17H9N2O2+ 3 273.0659 0.15
274.0734 C17H10N2O2+ 2 274.0737 -1
275.0815 C17H11N2O2+ 3 275.0815 -0.04
283.0746 C18H9N3O+ 3 283.074 2.22
300.0766 C18H10N3O2+ 3 300.0768 -0.67
328.072 C19H10N3O3+ 2 328.0717 0.93
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
50.0151 6720.7 2
51.023 5555.6 1
53.0022 49920.5 17
53.0386 82662.3 29
54.0465 5667.6 2
55.0178 39534.2 14
63.0229 56170.7 20
64.0308 19096.1 6
65.0385 107058.3 38
66.0464 49748.6 17
68.013 29623.9 10
68.9971 131658.9 47
69.9924 15462.8 5
75.0229 132055.4 47
76.0181 22612.8 8
77.0385 69626 24
78.0338 47968.1 17
78.0464 70057.5 25
79.0178 9387.7 3
79.0417 25318 9
79.0542 55198.6 19
80.013 11151.4 3
80.0494 9839.9 3
82.0287 21466.2 7
89.0386 683260.6 245
90.0338 13550.5 4
90.0464 38971.9 13
91.0417 126433.6 45
91.0543 120055.9 43
92.0257 42018.6 15
92.0369 9607.4 3
92.0495 63305.4 22
93.0336 9547.2 3
94.0413 23770.8 8
95.0492 241753.1 86
101.0386 31131 11
102.0338 175099.3 62
102.0464 73011.8 26
103.0417 90891.1 32
103.0542 63794.9 22
104.0495 543045.2 194
105.0335 164121.5 58
105.0447 94133.1 33
105.0573 41473.4 14
106.0288 9611.5 3
106.0413 10404.5 3
106.0651 22329.2 8
107.0492 35718.8 12
108.0443 9172.3 3
111.0441 8188.1 2
114.0339 273492.8 98
115.0417 80385.5 28
115.0542 39108.5 14
116.0495 562581.1 201
117.0335 112392.4 40
117.0573 78439.3 28
118.0287 27898.1 10
118.0414 69082.9 24
118.0527 4578.1 1
118.065 9367.3 3
119.0366 117235.8 42
119.0492 74422.9 26
120.0444 269696.8 96
121.0283 5808.9 2
121.0524 7786.5 2
121.0647 15797.9 5
124.0518 19771.3 7
127.0417 231624.8 83
128.0495 302566.3 108
129.0335 65661.1 23
129.0447 472467.7 169
130.0288 283482 101
130.04 502508.3 180
131.0366 14376.2 5
131.0492 29519.7 10
131.0604 25765.5 9
132.0444 85542.6 30
133.0284 81798.4 29
133.0522 182248.3 65
134.0363 55699.3 19
134.06 234921 84
140.0496 35016.1 12
141.0447 48633.9 17
142.0526 35237.5 12
142.0646 5130.9 1
143.0366 85998.4 30
143.0604 82504.4 29
144.0444 633429.2 227
145.0285 45626.4 16
145.0522 112985.3 40
146.0236 99693.9 35
146.0601 81547.1 29
147.0438 7618.2 2
147.0555 26159.4 9
148.0395 5818.3 2
148.0756 16958.9 6
149.0471 5773.6 2
150.0547 22748.8 8
153.0447 18629.9 6
154.0288 26428.3 9
154.0401 11095.4 3
154.0525 32678.9 11
155.0367 23767.4 8
155.0603 130167 46
156.0444 1859088.5 666
157.0284 12471.8 4
157.0397 9373.9 3
157.0523 36297.8 13
158.0361 10123.9 3
158.06 4714.4 1
159.0317 21705.5 7
159.0552 36018.5 12
160.0394 14738.7 5
160.0757 5238.5 1
161.0472 9701.1 3
161.071 17400.3 6
162.0311 21901.2 7
162.0549 40336.1 14
169.0397 29414.6 10
170.0238 7411 2
170.0476 78314.1 28
170.0598 5419 1
171.0553 344391 123
172.0392 2785604 999
173.0469 10515.9 3
174.0177 4343.3 1
174.0546 5708.2 2
176.0705 8335.1 2
181.0396 81864.6 29
181.0635 7261.5 2
182.0475 93993 33
182.0712 7626.8 2
183.0554 94841.5 34
184.0393 17399.2 6
185.0238 5157.3 1
186.0423 7046.3 2
186.055 15918.7 5
187.0501 13799.9 4
188.0704 19081.8 6
189.0699 6447.2 2
190.0498 7041.8 2
190.0652 57535.4 20
191.0729 7008.9 2
197.0347 15805.8 5
199.0502 107565.3 38
200.0342 165518.8 59
201.0409 4291.2 1
203.0727 12142.1 4
204.0803 23285.4 8
205.0647 11618.5 4
205.076 35401.7 12
206.0602 6553.5 2
210.0423 19245.5 6
211.0504 19382.9 6
214.0372 10345.4 3
216.0682 10622.5 3
216.0809 6138.7 2
217.0763 39702.5 14
218.0841 26201.4 9
219.0673 11939.6 4
219.0917 8807.9 3
220.0757 16175.2 5
221.0704 5815.7 2
227.045 14618.4 5
228.0672 5862.6 2
229.076 28969.5 10
230.0601 6088.8 2
231.0916 9196.7 3
232.0626 5454.8 1
232.0755 13474.4 4
232.0871 5202 1
233.0708 27444.1 9
242.0323 29349.6 10
243.0913 4229.4 1
244.0754 7124.4 2
244.0871 50071.4 17
245.0708 117296 42
246.0784 8441.9 3
247.0863 10371.6 3
254.0706 6093.1 2
256.0871 7675.2 2
257.0709 12517.9 4
258.0789 9903.7 3
259.0856 8964.2 3
260.0696 6146 2
271.0865 5749.2 2
272.0819 126678.6 45
273.0659 34223.5 12
274.0734 6795.1 2
275.0815 11300.9 4
283.0746 4256.9 1
300.0766 58288 20
328.072 51114.5 18
//
