ACCESSION: MSBNK-Athens_Univ-AU203111
RECORD_TITLE: Azoxystrobin acid; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.565 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 453.2799
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0fir-0943000000-e40a604449d957cde6e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0345 C8H4N+ 1 114.0338 6.1
116.0493 C8H6N+ 2 116.0495 -1.69
119.0372 C7H5NO+ 1 119.0366 5.65
120.0451 C7H6NO+ 1 120.0444 5.5
121.0651 C8H9O+ 2 121.0648 2.2
127.0428 C9H5N+ 1 127.0417 8.96
128.0504 C9H6N+ 1 128.0495 7.26
129.0353 C9H5O+ 3 129.0335 13.94
129.0448 C8H5N2+ 2 129.0447 0.75
130.0298 C8H4NO+ 1 130.0287 7.93
131.0496 C9H7O+ 2 131.0491 3.54
132.0461 C8H6NO+ 1 132.0444 13.14
133.0285 C8H5O2+ 2 133.0284 0.66
133.0524 C8H7NO+ 2 133.0522 1.44
134.0361 C8H6O2+ 2 134.0362 -1.31
134.061 C8H8NO+ 1 134.06 7.14
135.0637 C3H9N3O3+ 2 135.0638 -0.76
140.0537 C3H10NO5+ 1 140.0553 -11.52
141.0453 C9H5N2+ 2 141.0447 4.26
143.0376 C9H5NO+ 1 143.0366 7.27
143.0611 C9H7N2+ 2 143.0604 4.98
144.0461 C9H6NO+ 1 144.0444 12.16
145.0286 C9H5O2+ 2 145.0284 1.06
145.0526 C9H7NO+ 2 145.0522 2.95
146.0248 C8H4NO2+ 1 146.0237 7.93
146.0588 C9H8NO+ 3 146.06 -8.42
149.0232 C8H5O3+ 3 149.0233 -1.01
154.0306 C10H4NO+ 1 154.0287 11.85
154.0537 C10H6N2+ 2 154.0525 7.29
155.0369 C10H5NO+ 2 155.0366 1.89
155.0605 C10H7N2+ 2 155.0604 0.52
156.0452 C10H6NO+ 2 156.0444 5.22
157.0294 C10H5O2+ 2 157.0284 6.28
157.0495 C9[13]CH6NO+ 1 157.0483 8
159.0343 C9H5NO2+ 1 159.0315 17.84
159.0559 C9H7N2O+ 2 159.0553 3.87
160.0387 C9H6NO2+ 3 160.0393 -3.7
161.0457 C6H9O5+ 3 161.0444 7.85
162.032 C9H6O3+ 3 162.0311 5.11
169.0407 C10H5N2O+ 2 169.0396 6.49
170.0267 C10H4NO2+ 1 170.0237 17.65
170.0478 C10H6N2O+ 2 170.0475 1.75
171.0319 C10H5NO2+ 2 171.0315 2.61
171.0569 C10H7N2O+ 1 171.0553 9.58
172.0401 C10H6NO2+ 2 172.0393 4.39
173.045 C9[13]CH6NO2+ 1 173.0432 10.31
174.0484 C14H6+ 3 174.0464 11.39
177.0551 C10H9O3+ 3 177.0546 2.92
181.0406 C11H5N2O+ 2 181.0396 5.09
182.048 C11H6N2O+ 2 182.0475 2.76
182.0726 C13H10O+ 4 182.0726 -0.07
183.0564 C11H7N2O+ 2 183.0553 6.15
184.0412 C11H6NO2+ 2 184.0393 10.3
184.0593 C10[13]CH7N2O+ 1 184.0592 0.39
185.036 C10H5N2O2+ 3 185.0346 7.9
185.0744 C11H9N2O+ 1 185.0709 18.88
186.0576 C11H8NO2+ 1 186.055 14.48
187.0519 C10H7N2O2+ 3 187.0502 8.88
197.0368 C16H5+ 3 197.0386 -9.26
197.0714 C12H9N2O+ 2 197.0709 2.38
199.0515 C11H7N2O2+ 3 199.0502 6.41
200.0351 C11H6NO3+ 3 200.0342 4.36
201.0431 C11H7NO3+ 2 201.042 5.26
201.0686 C16H9+ 2 201.0699 -6.35
202.0458 C10[13]CH7NO3+ 1 202.0459 -0.87
210.0444 C12H6N2O2+ 3 210.0424 9.5
210.0679 C14H10O2+ 3 210.0675 1.76
211.0505 C12H7N2O2+ 3 211.0502 1.17
216.0673 C15H8N2+ 2 216.0682 -4.17
217.075 C15H9N2+ 2 217.076 -4.72
218.0855 C15H10N2+ 3 218.0838 7.66
227.045 C12H7N2O3+ 3 227.0451 -0.52
228.0698 C16H8N2+ 3 228.0682 7.02
229.0777 C16H9N2+ 3 229.076 7.43
231.0925 C16H11N2+ 3 231.0917 3.43
232.0832 C12H12N2O3+ 3 232.0842 -4.45
233.073 C15H9N2O+ 2 233.0709 8.7
234.0918 C16H12NO+ 3 234.0913 1.91
242.0348 C15H4N3O+ 3 242.0349 -0.36
244.0861 C16H10N3+ 3 244.0869 -3.48
245.0722 C16H9N2O+ 2 245.0709 5.35
245.0944 C16H11N3+ 3 245.0947 -1.33
246.0813 C16H10N2O+ 3 246.0788 10.22
247.0856 C16H11N2O+ 2 247.0866 -4.03
256.089 C19H12O+ 4 256.0883 3.03
257.0692 C14H11NO4+ 2 257.0683 3.83
258.0799 C17H10N2O+ 2 258.0788 4.44
259.0869 C17H11N2O+ 2 259.0866 1.37
261.0796 C17H11NO2+ 3 261.0784 4.65
261.1066 C13H15N3O3+ 2 261.1108 -15.96
272.0845 C19H12O2+ 3 272.0832 4.69
273.0693 C17H9N2O2+ 4 273.0659 12.61
273.0906 C19H13O2+ 3 273.091 -1.47
274.0751 C17H10N2O2+ 2 274.0737 5.24
274.0922 C18[13]CH13O2+ 1 274.0949 -9.91
275.0809 C17H11N2O2+ 2 275.0815 -2.23
284.0847 C20H12O2+ 4 284.0832 5.19
287.082 C18H11N2O2+ 2 287.0815 1.85
288.065 C18H10NO3+ 3 288.0655 -1.72
288.1116 C15H16N2O4+ 3 288.1105 4.13
300.0796 C20H12O3+ 4 300.0781 4.94
301.0855 C20H13O3+ 3 301.0859 -1.43
302.0901 C19[13]CH13O3+ 1 302.0898 1.05
303.0874 C19H13NO3+ 2 303.089 -5.33
328.0742 C21H12O4+ 2 328.073 3.58
329.0811 C21H13O4+ 2 329.0808 0.89
330.0844 C20[13]CH13O4+ 1 330.0847 -0.99
344.1046 C20H14N3O3+ 1 344.103 4.68
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
114.0345 624 31
116.0493 544 27
119.0372 488 24
120.0451 1196 61
121.0651 300 15
127.0428 716 36
128.0504 556 28
129.0353 916 46
129.0448 1748 89
130.0298 416 21
131.0496 372 19
132.0461 972 49
133.0285 500 25
133.0524 3664 187
134.0361 520 26
134.061 4000 204
135.0637 328 16
140.0537 300 15
141.0453 1372 70
143.0376 972 49
143.0611 2048 104
144.0461 1224 62
145.0286 1052 53
145.0526 2948 150
146.0248 876 44
146.0588 528 26
149.0232 1312 67
154.0306 444 22
154.0537 476 24
155.0369 408 20
155.0605 1588 81
156.0452 13008 664
157.0294 704 35
157.0495 1316 67
159.0343 356 18
159.0559 464 23
160.0387 528 26
161.0457 312 15
162.032 552 28
169.0407 1444 73
170.0267 376 19
170.0478 1504 76
171.0319 1072 54
171.0569 2808 143
172.0401 19548 999
173.045 2692 137
174.0484 456 23
177.0551 780 39
181.0406 544 27
182.048 1424 72
182.0726 848 43
183.0564 14016 716
184.0412 512 26
184.0593 1660 84
185.036 440 22
185.0744 356 18
186.0576 708 36
187.0519 808 41
197.0368 440 22
197.0714 408 20
199.0515 5328 272
200.0351 8892 454
201.0431 4788 244
201.0686 868 44
202.0458 620 31
210.0444 3056 156
210.0679 612 31
211.0505 2188 111
216.0673 1068 54
217.075 396 20
218.0855 388 19
227.045 368 18
228.0698 300 15
229.0777 348 17
231.0925 432 22
232.0832 456 23
233.073 468 23
234.0918 308 15
242.0348 1200 61
244.0861 1100 56
245.0722 1076 54
245.0944 464 23
246.0813 1236 63
247.0856 612 31
256.089 328 16
257.0692 428 21
258.0799 440 22
259.0869 608 31
261.0796 472 24
261.1066 304 15
272.0845 4032 206
273.0693 2680 136
273.0906 3144 160
274.0751 2044 104
274.0922 660 33
275.0809 1312 67
284.0847 400 20
287.082 776 39
288.065 348 17
288.1116 304 15
300.0796 4960 253
301.0855 6448 329
302.0901 1588 81
303.0874 336 17
328.0742 10728 548
329.0811 16916 864
330.0844 3512 179
344.1046 1104 56
//
