ACCESSION: MSBNK-Athens_Univ-AU203105
RECORD_TITLE: Azoxystrobin acid; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2031
CH$NAME: Azoxystrobin acid
CH$NAME: SCHEMBL435486
CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H15N3O5
CH$EXACT_MASS: 389.1011706
CH$SMILES: CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+
CH$LINK: CAS
1185255-09-7
CH$LINK: CHEBI
83496
CH$LINK: PUBCHEM
CID:66685656
CH$LINK: INCHIKEY
IKCXDZCEWZARFL-FOWTUZBSSA-N
CH$LINK: CHEMSPIDER
28184900
CH$LINK: COMPTOX
DTXSID10891507
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.0 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 390.1083
MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-05cr-0922000000-ae970ddc456fa9f35c61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0319 C5H6O3+ 3 114.0311 6.62
115.0398 C5H7O3+ 3 115.039 7.58
116.0488 C8H6N+ 2 116.0495 -5.85
117.055 C5H9O3+ 2 117.0546 2.86
118.0413 C8H6O+ 2 118.0413 -0.56
119.0362 C7H5NO+ 2 119.0366 -3.3
120.0433 C7H6NO+ 2 120.0444 -9.06
121.0654 C8H9O+ 2 121.0648 4.76
127.0404 C9H5N+ 2 127.0417 -10.15
128.0483 C9H6N+ 2 128.0495 -9.33
129.0336 C9H5O+ 2 129.0335 0.54
129.0434 C8H5N2+ 2 129.0447 -10.04
130.028 C8H4NO+ 2 130.0287 -5.63
130.0467 H8N3O5+ 1 130.0458 6.89
130.0644 C9H8N+ 2 130.0651 -5.56
131.0341 C5H7O4+ 3 131.0339 1.94
131.047 C7H5N3+ 3 131.0478 -5.92
131.0577 C5H9NO3+ 1 131.0577 -0.17
132.0439 C8H6NO+ 2 132.0444 -3.87
133.0275 C6H3N3O+ 2 133.0271 3.02
133.0507 C5H9O4+ 3 133.0495 9.12
134.0346 C6H4N3O+ 3 134.0349 -2.12
134.0589 C8H8NO+ 2 134.06 -8.57
135.0617 C3H9N3O3+ 1 135.0638 -16
140.0485 C10H6N+ 2 140.0495 -6.89
141.0435 C9H5N2+ 2 141.0447 -8.95
142.0469 CH8N3O5+ 1 142.0458 7.6
143.0356 C9H5NO+ 2 143.0366 -6.58
143.0587 C6H9NO3+ 2 143.0577 7.03
144.0428 C6H8O4+ 3 144.0417 7.72
144.0638 C6H10NO3+ 2 144.0655 -11.8
145.0272 C7H3N3O+ 3 145.0271 0.72
145.0508 C6H9O4+ 3 145.0495 8.87
146.0223 C8H4NO2+ 3 146.0237 -9.17
146.0556 C4H8N3O3+ 2 146.056 -3.12
147.0418 C7H5N3O+ 3 147.0427 -6.3
147.0579 C8H7N2O+ 1 147.0553 17.74
148.0511 C7H6N3O+ 2 148.0505 4.03
149.0222 C6H3N3O2+ 3 149.022 1.48
154.0274 C10H4NO+ 3 154.0287 -8.41
154.0511 C7H8NO3+ 2 154.0499 8.19
155.0344 C7H7O4+ 3 155.0339 3.37
155.0595 C10H7N2+ 2 155.0604 -5.84
156.0431 C10H6NO+ 3 156.0444 -8.19
157.0268 C8H3N3O+ 3 157.0271 -1.79
157.0469 C9[13]CH6NO+ 1 157.0483 -8.8
158.0345 C8H4N3O+ 3 158.0349 -2.58
158.049 C9H6N2O+ 1 158.0475 9.66
159.0318 C9H5NO2+ 2 159.0315 2.09
159.0546 C9H7N2O+ 2 159.0553 -4.17
160.0386 C9H6NO2+ 2 160.0393 -4.22
161.0442 C6H9O5+ 3 161.0444 -1.47
161.0698 C9H9N2O+ 2 161.0709 -7.05
162.0301 C7H4N3O2+ 3 162.0298 1.64
168.043 C8H8O4+ 3 168.0417 7.42
169.0382 C7H7NO4+ 2 169.037 7.6
170.0236 C10H4NO2+ 2 170.0237 -0.11
170.0459 C7H8NO4+ 2 170.0448 6.52
171.0307 C10H5NO2+ 3 171.0315 -4.33
171.0541 C10H7N2O+ 2 171.0553 -7.08
172.0381 C10H6NO2+ 3 172.0393 -6.84
173.0427 C9[13]CH6NO2+ 1 173.0432 -2.73
174.0471 C14H6+ 1 174.0464 3.9
175.0369 C8H5N3O2+ 3 175.0376 -4.33
177.0527 C8H7N3O2+ 3 177.0533 -3.21
181.0394 C11H5N2O+ 2 181.0396 -1.49
182.0466 C11H6N2O+ 2 182.0475 -4.97
182.0709 C11H8N3+ 3 182.0713 -2.05
183.0542 C11H7N2O+ 2 183.0553 -5.7
184.0391 C11H6NO2+ 2 184.0393 -1
184.0576 C10[13]CH7N2O+ 1 184.0592 -8.45
185.022 C9H3N3O2+ 3 185.022 -0.11
185.0329 C7H7NO5+ 2 185.0319 5.62
185.044 C8H9O5+ 3 185.0444 -2.38
186.0557 C11H8NO2+ 2 186.055 3.78
187.0495 C10H7N2O2+ 2 187.0502 -3.54
190.0494 C10H8NO3+ 3 190.0499 -2.66
195.0426 C11H5N3O+ 3 195.0427 -0.42
195.0523 C9H9NO4+ 2 195.0526 -1.56
197.0338 C11H5N2O2+ 2 197.0346 -4
197.0691 C9H11NO4+ 2 197.0683 4.17
198.0399 C8H8NO5+ 2 198.0397 1.16
198.0786 C12H10N2O+ 2 198.0788 -1.06
201.0403 C11H7NO3+ 2 201.042 -8.58
201.0658 C11H9N2O2+ 2 201.0659 -0.13
202.043 C10[13]CH7NO3+ 1 202.0459 -14.38
204.0805 C15H10N+ 3 204.0808 -1.53
205.0736 C11H11NO3+ 2 205.0733 1.24
206.0799 C11H12NO3+ 3 206.0812 -6.12
207.0528 C10H9NO4+ 2 207.0526 0.85
210.0656 C12H8N3O+ 3 210.0662 -2.8
211.0487 C9H9NO5+ 2 211.0475 5.46
212.0534 C9H10NO5+ 2 212.0553 -9.04
216.0642 C12H10NO3+ 3 216.0655 -6.15
217.0646 C16H9O+ 3 217.0648 -0.85
218.0832 C15H10N2+ 2 218.0838 -3.09
219.0889 C12H13NO3+ 3 219.089 -0.39
225.0668 C13H9N2O2+ 3 225.0659 4.03
227.044 C12H7N2O3+ 2 227.0451 -5.1
229.0772 C16H9N2+ 2 229.076 5.25
230.0638 C16H8NO+ 1 230.06 16.23
231.0906 C16H11N2+ 2 231.0917 -4.73
232.0804 C12H12N2O3+ 1 232.0842 -16.74
233.0693 C12H11NO4+ 2 233.0683 4.31
234.071 C16H10O2+ 1 234.0675 14.61
234.0919 C16H12NO+ 3 234.0913 2.51
242.0313 C12H6N2O4+ 2 242.0322 -3.93
243.0344 C16H5NO2+ 1 243.0315 11.88
244.0864 C16H10N3+ 3 244.0869 -2.27
245.0702 C16H9N2O+ 2 245.0709 -3.03
245.0893 C13H13N2O3+ 1 245.0921 -11.47
246.0768 C13H12NO4+ 2 246.0761 2.9
247.0825 C13H13NO4+ 2 247.0839 -5.88
256.0869 C17H10N3+ 3 256.0869 0.09
257.0714 C17H9N2O+ 2 257.0709 1.72
258.0764 C14H12NO4+ 2 258.0761 1.34
259.0838 C14H13NO4+ 2 259.0839 -0.28
260.0748 C17H10NO2+ 2 260.0706 16.08
260.0895 C14H14NO4+ 2 260.0917 -8.69
261.0769 C14H13O5+ 3 261.0757 4.56
262.0818 C12H12N3O4+ 4 262.0822 -1.57
271.085 C15H13NO4+ 2 271.0839 4.05
273.0875 C14H13N2O4+ 3 273.087 1.71
274.0717 C14H12NO5+ 2 274.071 2.69
275.0806 C17H11N2O2+ 2 275.0815 -3.37
276.085 C14H14NO5+ 3 276.0866 -6.07
284.0788 C15H12N2O4+ 3 284.0792 -1.35
285.0645 C15H11NO5+ 2 285.0632 4.59
285.0865 C15H13N2O4+ 3 285.087 -1.83
286.0966 C18H12N3O+ 3 286.0975 -3.27
287.0799 C15H13NO5+ 2 287.0788 3.68
288.0651 C18H10NO3+ 3 288.0655 -1.3
288.0868 C15H14NO5+ 2 288.0866 0.6
288.1157 C20H16O2+ 3 288.1145 4.1
289.0927 C15H15NO5+ 2 289.0945 -6
299.0798 C16H13NO5+ 2 299.0788 3.32
301.0833 C18H11N3O2+ 3 301.0846 -4.17
302.087 C17[13]CH11N3O2+ 1 302.0885 -5.01
303.074 C18H11N2O3+ 2 303.0764 -7.82
303.0915 C19H13NO3+ 2 303.089 8.38
312.0787 C21H12O3+ 3 312.0781 1.99
313.085 C19H11N3O2+ 3 313.0846 1.2
314.0923 C19H12N3O2+ 3 314.0924 -0.42
315.0976 C16H15N2O5+ 3 315.0975 0.05
316.1107 C21H16O3+ 3 316.1094 4.24
329.0782 C19H11N3O3+ 2 329.0795 -3.94
330.0817 C18[13]CH11N3O3+ 1 330.0834 -5.25
344.1046 C20H14N3O3+ 1 344.103 4.65
345.1074 C19[13]CH14N3O3+ 1 345.106 4.06
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
114.0319 1096 27
115.0398 488 12
116.0488 1340 33
117.055 476 11
118.0413 932 23
119.0362 764 18
120.0433 2252 55
121.0654 396 9
127.0404 1324 32
128.0483 1136 28
129.0336 1184 29
129.0434 4644 114
130.028 1392 34
130.0467 704 17
130.0644 368 9
131.0341 328 8
131.047 664 16
131.0577 444 10
132.0439 1324 32
133.0275 732 18
133.0507 6728 166
134.0346 684 16
134.0589 7352 181
135.0617 692 17
140.0485 560 13
141.0435 2520 62
142.0469 600 14
143.0356 1860 45
143.0587 3900 96
144.0428 3472 85
144.0638 572 14
145.0272 1672 41
145.0508 5920 146
146.0223 1668 41
146.0556 880 21
147.0418 424 10
147.0579 384 9
148.0511 560 13
149.0222 2632 64
154.0274 504 12
154.0511 644 15
155.0344 1000 24
155.0595 3080 76
156.0431 29460 727
157.0268 1012 24
157.0469 3196 78
158.0345 348 8
158.049 520 12
159.0318 460 11
159.0546 1048 25
160.0386 376 9
161.0442 364 8
161.0698 552 13
162.0301 1108 27
168.043 676 16
169.0382 4620 114
170.0236 440 10
170.0459 2500 61
171.0307 1412 34
171.0541 5724 141
172.0381 40468 999
173.0427 5628 138
174.0471 560 13
175.0369 732 18
177.0527 1620 39
181.0394 520 12
182.0466 3312 81
182.0709 1312 32
183.0542 34676 856
184.0391 1004 24
184.0576 4676 115
185.022 364 8
185.0329 656 16
185.044 708 17
186.0557 1048 25
187.0495 1396 34
190.0494 408 10
195.0426 304 7
195.0523 388 9
197.0338 872 21
197.0691 368 9
198.0399 872 21
198.0786 472 11
201.0403 10564 260
201.0658 1388 34
202.043 1540 38
204.0805 464 11
205.0736 340 8
206.0799 300 7
207.0528 500 12
210.0656 1032 25
211.0487 4288 105
212.0534 872 21
216.0642 2492 61
217.0646 352 8
218.0832 924 22
219.0889 380 9
225.0668 328 8
227.044 1144 28
229.0772 704 17
230.0638 376 9
231.0906 380 9
232.0804 560 13
233.0693 800 19
234.071 332 8
234.0919 376 9
242.0313 2460 60
243.0344 724 17
244.0864 2364 58
245.0702 1708 42
245.0893 1120 27
246.0768 1840 45
247.0825 884 21
256.0869 512 12
257.0714 728 17
258.0764 780 19
259.0838 848 20
260.0748 396 9
260.0895 308 7
261.0769 760 18
262.0818 452 11
271.085 640 15
273.0875 5792 142
274.0717 4488 110
275.0806 2736 67
276.085 812 20
284.0788 900 22
285.0645 428 10
285.0865 348 8
286.0966 404 9
287.0799 1016 25
288.0651 712 17
288.0868 536 13
288.1157 404 9
289.0927 516 12
299.0798 408 10
301.0833 17092 421
302.087 2936 72
303.074 404 9
303.0915 416 10
312.0787 904 22
313.085 324 7
314.0923 384 9
315.0976 352 8
316.1107 404 9
329.0782 36404 898
330.0817 7472 184
344.1046 1532 37
345.1074 512 12
//
