ACCESSION: MSBNK-LCSB-LU120804
RECORD_TITLE: Azoxystrobin; LC-ESI-QFT; MS2; CE: 60; 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 8802
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8800
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 21879989.25
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: splash10-0kl0-0932000000-1a6271c97cc919279e6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.5
55.0178 C3H3O+ 1 55.0178 -0.16
65.0386 C5H5+ 1 65.0386 -0.21
66.0464 C5H6+ 1 66.0464 -0.59
68.013 C3H2NO+ 1 68.0131 -1.02
68.0256 C4H4O+ 1 68.0257 -1.51
68.997 C3HO2+ 1 68.9971 -1.27
75.0437 C3H7O2+ 2 75.0441 -4.33
77.0385 C6H5+ 1 77.0386 -1.02
78.0338 C5H4N+ 1 78.0338 -0.61
78.0465 C6H6+ 1 78.0464 0.82
79.0415 C5H5N+ 1 79.0417 -1.5
79.0542 C6H7+ 1 79.0542 -0.19
80.013 C4H2NO+ 1 80.0131 -1.21
80.0492 C5H6N+ 1 80.0495 -3.5
83.0127 C4H3O2+ 1 83.0128 -0.51
89.0385 C7H5+ 1 89.0386 -0.47
91.0417 C6H5N+ 1 91.0417 0.28
91.0542 C7H7+ 1 91.0542 -0.5
92.0256 C6H4O+ 2 92.0257 -0.55
92.0494 C6H6N+ 1 92.0495 -1.27
94.0413 C6H6O+ 2 94.0413 -0.17
95.0491 C6H7O+ 2 95.0491 -0.85
102.0336 C7H4N+ 1 102.0338 -1.91
102.0463 C8H6+ 1 102.0464 -1.04
103.0416 C7H5N+ 1 103.0417 -0.74
103.0541 C8H7+ 1 103.0542 -0.99
104.0494 C7H6N+ 1 104.0495 -1.14
105.0334 C7H5O+ 2 105.0335 -0.52
105.0449 C6H5N2+ 1 105.0447 1.7
105.0572 C7H7N+ 1 105.0573 -0.51
106.0412 C7H6O+ 2 106.0413 -0.77
106.0651 C7H8N+ 1 106.0651 -0.32
107.0491 C7H7O+ 2 107.0491 -0.15
114.0338 C8H4N+ 1 114.0338 -0.54
115.0415 C8H5N+ 1 115.0417 -1.42
115.0543 C9H7+ 1 115.0542 0.61
116.0494 C8H6N+ 1 116.0495 -0.59
117.0333 C8H5O+ 2 117.0335 -1.35
117.0572 C8H7N+ 1 117.0573 -0.94
118.0413 C8H6O+ 2 118.0413 -0.27
118.052 C7H6N2+ 1 118.0525 -4.3
118.0652 C8H8N+ 1 118.0651 0.52
119.0365 C7H5NO+ 1 119.0366 -0.14
119.0491 C8H7O+ 2 119.0491 -0.36
120.0444 C7H6NO+ 1 120.0444 -0.24
121.0285 C7H5O2+ 2 121.0284 1.04
121.0523 C7H7NO+ 1 121.0522 1.06
121.0647 C8H9O+ 2 121.0648 -0.79
127.0416 C9H5N+ 1 127.0417 -0.29
128.0493 C9H6N+ 1 128.0495 -1.34
129.0335 C9H5O+ 2 129.0335 -0.08
129.0447 C8H5N2+ 1 129.0447 -0.46
130.0287 C8H4NO+ 1 130.0287 -0.38
130.04 C7H4N3+ 2 130.04 -0.17
130.0523 C8H6N2+ 1 130.0525 -2.07
130.065 C9H8N+ 1 130.0651 -0.92
131.0366 C8H5NO+ 1 131.0366 -0.01
131.0491 C9H7O+ 2 131.0491 -0.26
131.0544 H9N3O5+ 1 131.0537 5.8
131.0553 H9N3O5+ 1 131.0537 12.32
131.0602 C8H7N2+ 1 131.0604 -0.98
132.0443 C8H6NO+ 1 132.0444 -0.56
133.0284 C8H5O2+ 2 133.0284 0.19
133.0522 C8H7NO+ 1 133.0522 -0.42
134.06 C8H8NO+ 1 134.06 -0.63
140.0495 C10H6N+ 1 140.0495 0.32
141.0446 C9H5N2+ 1 141.0447 -0.62
142.0524 C9H6N2+ 1 142.0525 -0.81
142.0647 C10H8N+ 1 142.0651 -2.97
143.0366 C9H5NO+ 1 143.0366 0.22
143.0603 C9H7N2+ 1 143.0604 -0.25
144.0444 C9H6NO+ 1 144.0444 -0.18
145.0284 C9H5O2+ 2 145.0284 -0.23
145.0521 C9H7NO+ 1 145.0522 -0.58
146.0235 C8H4NO2+ 1 146.0237 -1.13
146.06 C9H8NO+ 1 146.06 -0.35
147.0441 C9H7O2+ 2 147.0441 0.02
147.0553 C8H7N2O+ 1 147.0553 -0.1
148.0395 C8H6NO2+ 1 148.0393 1.3
148.0519 C9H8O2+ 2 148.0519 0.25
150.0548 C8H8NO2+ 1 150.055 -0.71
154.0287 C10H4NO+ 1 154.0287 0.01
154.0525 C10H6N2+ 1 154.0525 -0.42
155.0365 C10H5NO+ 1 155.0366 -0.26
155.0602 C10H7N2+ 1 155.0604 -0.89
156.0443 C10H6NO+ 1 156.0444 -0.73
157.0283 C10H5O2+ 2 157.0284 -0.96
157.0523 C10H7NO+ 1 157.0522 0.36
158.0362 C10H6O2+ 2 158.0362 -0.45
158.0475 C9H6N2O+ 1 158.0475 -0.08
158.0602 C10H8NO+ 1 158.06 0.77
159.0314 C9H5NO2+ 1 159.0315 -0.22
159.0552 C9H7N2O+ 1 159.0553 -0.45
160.0392 C9H6NO2+ 1 160.0393 -0.87
160.0755 C10H10NO+ 1 160.0757 -1.3
160.0866 C9H10N3+ 3 160.0869 -2.08
161.0471 C9H7NO2+ 1 161.0471 -0.27
161.0707 C9H9N2O+ 1 161.0709 -1.26
162.0309 C9H6O3+ 2 162.0311 -1.44
162.055 C9H8NO2+ 1 162.055 0.03
168.0442 C11H6NO+ 1 168.0444 -0.93
169.0396 C10H5N2O+ 1 169.0396 -0.35
169.0521 C11H7NO+ 1 169.0522 -0.45
170.0235 C10H4NO2+ 2 170.0237 -1.01
170.0474 C10H6N2O+ 1 170.0475 -0.24
170.06 C11H8NO+ 1 170.06 0.01
170.0711 C10H8N3+ 3 170.0713 -0.9
171.0317 C10H5NO2+ 1 171.0315 1.42
171.0552 C10H7N2O+ 1 171.0553 -0.49
172.0392 C10H6NO2+ 2 172.0393 -0.71
173.0471 C10H7NO2+ 1 173.0471 -0.16
174.055 C10H8NO2+ 1 174.055 0.38
175.0389 C10H7O3+ 2 175.039 -0.44
177.0545 C10H9O3+ 2 177.0546 -0.67
181.0397 C11H5N2O+ 1 181.0396 0.6
181.0636 C11H7N3+ 2 181.0634 0.57
182.0474 C11H6N2O+ 2 182.0475 -0.23
182.0713 C11H8N3+ 3 182.0713 -0.01
183.0552 C11H7N2O+ 2 183.0553 -0.29
184.0393 C11H6NO2+ 2 184.0393 0.09
184.0636 C11H8N2O+ 1 184.0631 2.63
185.0235 C11H5O3+ 3 185.0233 0.8
185.0346 C10H5N2O2+ 2 185.0346 0.12
185.0473 C11H7NO2+ 1 185.0471 0.85
185.0709 C11H9N2O+ 2 185.0709 -0.33
186.0421 C10H6N2O2+ 2 186.0424 -1.74
186.0447 C10H6N2O2+ 2 186.0424 12.45
186.0548 C11H8NO2+ 2 186.055 -0.77
186.0649 C10H8N3O+ 3 186.0662 -6.69
187.0502 C10H7N2O2+ 2 187.0502 -0.16
188.0705 C11H10NO2+ 2 188.0706 -0.32
190.0498 C10H8NO3+ 2 190.0499 -0.55
190.0648 C14H8N+ 2 190.0651 -1.9
195.0554 C12H7N2O+ 2 195.0553 0.82
197.0347 C11H5N2O2+ 2 197.0346 0.98
197.0708 C12H9N2O+ 2 197.0709 -0.69
198.0422 C11H6N2O2+ 2 198.0424 -1.08
198.0786 C12H10N2O+ 2 198.0788 -0.59
199.0501 C11H7N2O2+ 2 199.0502 -0.36
200.0341 C11H6NO3+ 2 200.0342 -0.38
201.042 C11H7NO3+ 2 201.042 -0.28
201.0654 C11H9N2O2+ 2 201.0659 -2.44
204.0808 C15H10N+ 2 204.0808 0.04
205.0757 C14H9N2+ 2 205.076 -1.48
206.0603 C14H8NO+ 2 206.06 1.24
207.0554 C13H7N2O+ 2 207.0553 0.32
210.0423 C12H6N2O2+ 2 210.0424 -0.43
210.0662 C12H8N3O+ 3 210.0662 -0.1
211.0502 C12H7N2O2+ 2 211.0502 -0.12
212.0346 C12H6NO3+ 2 212.0342 1.74
216.0655 C12H10NO3+ 2 216.0655 -0.3
218.0836 C15H10N2+ 2 218.0838 -1.27
219.068 C15H9NO+ 2 219.0679 0.39
219.0918 C15H11N2+ 2 219.0917 0.51
220.0761 C15H10NO+ 2 220.0757 1.74
223.0743 C13H9N3O+ 3 223.074 1.48
225.0662 C13H9N2O2+ 2 225.0659 1.61
227.045 C12H7N2O3+ 2 227.0451 -0.53
228.0673 C16H8N2+ 2 228.0682 -4.1
229.0762 C16H9N2+ 2 229.076 0.87
231.0917 C16H11N2+ 2 231.0917 -0.07
232.0756 C16H10NO+ 2 232.0757 -0.41
232.0874 C15H10N3+ 3 232.0869 1.94
233.0713 C15H9N2O+ 2 233.0709 1.39
234.0786 C15H10N2O+ 2 234.0788 -0.8
234.0911 C16H12NO+ 2 234.0913 -0.82
236.0703 C15H10NO2+ 2 236.0706 -1.11
242.0321 C12H6N2O4+ 2 242.0322 -0.6
243.0915 C17H11N2+ 2 243.0917 -0.66
244.0754 C17H10NO+ 2 244.0757 -0.99
244.087 C16H10N3+ 3 244.0869 0.44
245.0713 C16H9N2O+ 2 245.0709 1.42
245.0949 C16H11N3+ 3 245.0947 0.52
246.0788 C16H10N2O+ 2 246.0788 0.19
246.0917 C17H12NO+ 2 246.0913 1.61
247.086 C16H11N2O+ 2 247.0866 -2.19
248.0707 C16H10NO2+ 2 248.0706 0.57
256.0869 C17H10N3+ 3 256.0869 0.07
257.0709 C17H9N2O+ 2 257.0709 -0.18
257.0952 C17H11N3+ 3 257.0947 1.81
258.0786 C17H10N2O+ 2 258.0788 -0.69
259.0866 C17H11N2O+ 2 259.0866 -0.02
260.0704 C17H10NO2+ 3 260.0706 -0.63
261.0792 C17H11NO2+ 2 261.0784 2.84
261.1025 C17H13N2O+ 2 261.1022 0.95
262.0863 C17H12NO2+ 2 262.0863 0.23
271.0865 C18H11N2O+ 2 271.0866 -0.37
272.0817 C17H10N3O+ 3 272.0818 -0.62
273.0658 C17H9N2O2+ 2 273.0659 -0.3
273.0897 C17H11N3O+ 3 273.0897 0.13
274.0732 C17H10N2O2+ 2 274.0737 -1.67
274.088 C18H12NO2+ 1 274.0863 6.22
275.0814 C17H11N2O2+ 3 275.0815 -0.37
283.0738 C18H9N3O+ 3 283.074 -0.8
284.0816 C18H10N3O+ 3 284.0818 -0.73
285.0661 C18H9N2O2+ 2 285.0659 0.86
285.0896 C18H11N3O+ 3 285.0897 -0.13
286.0743 C18H10N2O2+ 2 286.0737 2.1
286.0981 C18H12N3O+ 3 286.0975 2.08
287.0815 C18H11N2O2+ 2 287.0815 0.14
288.0649 C18H10NO3+ 3 288.0655 -2.22
288.1122 C18H14N3O+ 3 288.1131 -3.1
289.0974 C18H13N2O2+ 2 289.0972 0.69
300.0766 C18H10N3O2+ 3 300.0768 -0.67
301.0843 C18H11N3O2+ 3 301.0846 -0.81
302.0678 C18H10N2O3+ 2 302.0686 -2.64
303.0769 C18H11N2O3+ 2 303.0764 1.46
312.0766 C19H10N3O2+ 3 312.0768 -0.61
314.0929 C19H12N3O2+ 3 314.0924 1.56
315.1001 C19H13N3O2+ 3 315.1002 -0.42
316.1068 C19H14N3O2+ 3 316.1081 -3.93
328.0715 C19H10N3O3+ 2 328.0717 -0.37
329.0794 C19H11N3O3+ 2 329.0795 -0.41
344.1031 C20H14N3O3+ 2 344.103 0.25
PK$NUM_PEAK: 215
PK$PEAK: m/z int. rel.int.
53.0023 4475.4 3
55.0178 11928.4 9
65.0386 22974.4 18
66.0464 6655.8 5
68.013 8818.8 6
68.0256 15526.7 12
68.997 33342.8 26
75.0437 9125.9 7
77.0385 4899.5 3
78.0338 13065.7 10
78.0465 7603.4 6
79.0415 5395.4 4
79.0542 27894.3 22
80.013 4600.8 3
80.0492 4455.6 3
83.0127 23560 18
89.0385 96652.5 76
91.0417 19210 15
91.0542 42706.7 33
92.0256 11788.3 9
92.0494 17174.2 13
94.0413 6013.5 4
95.0491 13886.6 10
102.0336 20882.5 16
102.0463 6926.6 5
103.0416 17892.7 14
103.0541 31488.5 24
104.0494 54192.3 42
105.0334 40880.1 32
105.0449 4675.3 3
105.0572 13681.7 10
106.0412 3926.3 3
106.0651 29497.8 23
107.0491 77109 60
114.0338 67122.2 53
115.0415 8990.7 7
115.0543 20313.5 16
116.0494 60749.9 48
117.0333 21764.8 17
117.0572 29574.7 23
118.0413 22070.8 17
118.052 4061.7 3
118.0652 5793 4
119.0365 36138 28
119.0491 16415.4 12
120.0444 211684.7 167
121.0285 4551.9 3
121.0523 12422.1 9
121.0647 38262.6 30
127.0416 47105.7 37
128.0493 21119.6 16
129.0335 57737 45
129.0447 259989.8 205
130.0287 44498.7 35
130.04 158508.5 125
130.0523 24057.6 19
130.065 15630.8 12
131.0366 18702.9 14
131.0491 32558.1 25
131.0544 3967 3
131.0553 4452.9 3
131.0602 26967.5 21
132.0443 55493.7 43
133.0284 32102.2 25
133.0522 294314.6 232
134.06 500572.9 395
140.0495 6516.5 5
141.0446 79072.5 62
142.0524 12337.9 9
142.0647 4855.5 3
143.0366 77049.1 60
143.0603 225273.5 177
144.0444 57990.2 45
145.0284 120038.2 94
145.0521 239863.5 189
146.0235 48817.2 38
146.06 34120.2 26
147.0441 26030.1 20
147.0553 10503.3 8
148.0395 11665.2 9
148.0519 8163.5 6
150.0548 6718.4 5
154.0287 4360.2 3
154.0525 15784.5 12
155.0365 12800.7 10
155.0602 90264 71
156.0443 1101502.9 870
157.0283 34294 27
157.0523 14995.9 11
158.0362 14600.5 11
158.0475 5563.1 4
158.0602 9213.5 7
159.0314 20414.1 16
159.0552 76548.9 60
160.0392 35196 27
160.0755 12255.7 9
160.0866 9047.8 7
161.0471 7028.4 5
161.0707 29269.6 23
162.0309 28956.6 22
162.055 17670.4 13
168.0442 8623.6 6
169.0396 158093.1 124
169.0521 9511.5 7
170.0235 18480 14
170.0474 64127.7 50
170.06 21399.5 16
170.0711 4804.1 3
171.0317 41085.4 32
171.0552 227965.8 180
172.0392 1048095.2 828
173.0471 97240.7 76
174.055 5912.1 4
175.0389 26238.3 20
177.0545 65897.5 52
181.0397 10132.7 8
181.0636 11185.2 8
182.0474 108780.8 85
182.0713 60591.4 47
183.0552 1264318.2 999
184.0393 46565.4 36
184.0636 7745.2 6
185.0235 11836.5 9
185.0346 12867.9 10
185.0473 4715.2 3
185.0709 7995.5 6
186.0421 4661.6 3
186.0447 4681.4 3
186.0548 43929.7 34
186.0649 5125.2 4
187.0502 33944.6 26
188.0705 23634.6 18
190.0498 25246.7 19
190.0648 4132.5 3
195.0554 6525.1 5
197.0347 13552.9 10
197.0708 16409.2 12
198.0422 12069.5 9
198.0786 9941.8 7
199.0501 360377.6 284
200.0341 462616 365
201.042 379651.7 299
201.0654 75607.4 59
204.0808 16543.3 13
205.0757 5794.2 4
206.0603 5693.2 4
207.0554 18858.9 14
210.0423 206906.4 163
210.0662 43224.4 34
211.0502 96949.2 76
212.0346 10040.1 7
216.0655 75281.9 59
218.0836 20243.7 15
219.068 6140.5 4
219.0918 6694.7 5
220.0761 9081.6 7
223.0743 10140.7 8
225.0662 5813.4 4
227.045 20259.1 16
228.0673 6730.3 5
229.0762 17282.1 13
231.0917 13910.5 10
232.0756 16866.4 13
232.0874 8723.3 6
233.0713 27638.4 21
234.0786 6911.9 5
234.0911 8402.4 6
236.0703 15907 12
242.0321 254364.2 200
243.0915 8797.9 6
244.0754 6910.2 5
244.087 49198 38
245.0713 55130.6 43
245.0949 26254.8 20
246.0788 52257 41
246.0917 6141.8 4
247.086 26678.1 21
248.0707 7762.6 6
256.0869 23101.4 18
257.0709 20023.1 15
257.0952 7751 6
258.0786 29716.4 23
259.0866 31685.1 25
260.0704 14363.8 11
261.0792 22990.7 18
261.1025 9790.6 7
262.0863 11825.7 9
271.0865 12958.7 10
272.0817 368281.8 290
273.0658 212474.6 167
273.0897 215658.7 170
274.0732 75695.1 59
274.088 6501.9 5
275.0814 65694.7 51
283.0738 11168.3 8
284.0816 35635.6 28
285.0661 17185.4 13
285.0896 8995 7
286.0743 15035.4 11
286.0981 8040.2 6
287.0815 57926.2 45
288.0649 24189.6 19
288.1122 6410.9 5
289.0974 8346.7 6
300.0766 347903 274
301.0843 389589.8 307
302.0678 8354 6
303.0769 5628.9 4
312.0766 24853.3 19
314.0929 20325.7 16
315.1001 13300 10
316.1068 9626.9 7
328.0715 975804.7 771
329.0794 912418.7 720
344.1031 43719.6 34
//
