ACCESSION: MSBNK-Athens_Univ-AU324505
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.09
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 3245
CH$NAME: Azoxystrobin
CH$NAME: Methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-YL]oxyphenyl]-3-methoxy-prop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H17N3O5
CH$EXACT_MASS: 403.1168206
CH$SMILES: CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC
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: CHEMSPIDER
2298772
CH$LINK: COMPTOX
DTXSID0032520
CH$LINK: INCHIKEY
WFDXOXNFNRHQEC-GHRIWEEISA-N
CH$LINK: KEGG
C18558
CH$LINK: PUBCHEM
CID:3034285
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 9.0 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$FOCUSED_ION: BASE_PEAK 404.1242
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241
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$SPLASH: splash10-0fir-0925000000-ac2b9a7260666b73027a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0331 C8H4N+ 2 114.0338 -6.45
116.0487 C8H6N+ 2 116.0495 -6.74
117.0566 C8H7N+ 2 117.0573 -5.64
119.0352 C4H7O4+ 3 119.0339 11.06
120.0432 C7H6NO+ 2 120.0444 -9.6
121.0645 C8H9O+ 2 121.0648 -2.53
127.0413 C9H5N+ 2 127.0417 -2.92
128.0479 C6H8O3+ 3 128.0468 8.55
129.033 C9H5O+ 2 129.0335 -3.72
129.0438 C8H5N2+ 2 129.0447 -6.8
130.0275 C8H4NO+ 3 130.0287 -9.17
130.0483 C5H8NO3+ 2 130.0499 -12.34
130.0638 C9H8N+ 3 130.0651 -10.01
131.0486 C9H7O+ 2 131.0491 -4.16
131.0591 C8H7N2+ 2 131.0604 -9.46
132.0437 C8H6NO+ 2 132.0444 -5.31
133.0282 C8H5O2+ 2 133.0284 -1.87
134.0353 C6H4N3O+ 2 134.0349 3.44
134.059 C8H8NO+ 3 134.06 -7.78
135.0624 C7[13]CH8NO+ 1 135.0639 -11.28
140.0488 C10H6N+ 2 140.0495 -4.5
141.0436 C9H5N2+ 2 141.0447 -8.22
142.0489 C6H8NO3+ 2 142.0499 -6.94
143.0358 C9H5NO+ 3 143.0366 -5.54
143.059 C6H9NO3+ 2 143.0577 9.12
144.0433 C9H6NO+ 3 144.0444 -7.8
145.0272 C7H3N3O+ 3 145.0271 1.11
145.0511 C9H7NO+ 3 145.0522 -7.92
146.0233 C8H4NO2+ 2 146.0237 -2.12
146.0572 C8[13]CH7NO+ 1 146.0561 7.21
147.0427 C7H5N3O+ 3 147.0427 0.16
154.0282 C10H4NO+ 3 154.0287 -3.42
154.0515 C10H6N2+ 2 154.0525 -7.11
155.0352 C7H7O4+ 3 155.0339 8.34
155.0588 C7H9NO3+ 2 155.0577 6.96
156.0435 C10H6NO+ 3 156.0444 -5.98
157.0273 C8H3N3O+ 3 157.0271 1.76
157.047 C9[13]CH6NO+ 1 157.0483 -8.23
158.0331 C5H6N2O4+ 3 158.0322 5.76
159.0308 C9H5NO2+ 3 159.0315 -4.06
159.0542 C9H7N2O+ 2 159.0553 -7.02
160.0382 C9H6NO2+ 3 160.0393 -7.17
161.0697 C9H9N2O+ 2 161.0709 -7.75
162.03 C7H4N3O2+ 3 162.0298 1.31
162.0538 C9H8NO2+ 3 162.055 -7.3
169.0383 C7H7NO4+ 2 169.037 7.9
170.0227 C10H4NO2+ 3 170.0237 -5.55
170.046 C7H8NO4+ 2 170.0448 7.38
171.0298 C7H7O5+ 3 171.0288 5.81
172.0384 C10H6NO2+ 3 172.0393 -5.29
173.044 C7H9O5+ 3 173.0444 -2.87
174.0493 C6[13]CH9O5+ 1 174.0484 5.3
175.0379 C8H5N3O2+ 4 175.0376 1.32
177.0536 C8H7N3O2+ 4 177.0533 1.94
181.0386 C11H5N2O+ 2 181.0396 -5.54
182.0707 C11H8N3+ 3 182.0713 -3.03
183.0544 C11H7N2O+ 2 183.0553 -4.89
184.0386 C11H6NO2+ 3 184.0393 -4.04
185.0351 C10H5N2O2+ 3 185.0346 2.84
186.0539 C11H8NO2+ 3 186.055 -5.67
187.0491 C10H7N2O2+ 2 187.0502 -5.95
197.0341 C11H5N2O2+ 3 197.0346 -2.06
197.0701 C12H9N2O+ 2 197.0709 -4.04
198.0397 C8H8NO5+ 2 198.0397 0.04
201.0409 C11H7NO3+ 3 201.042 -5.82
201.0649 C11H9N2O2+ 2 201.0659 -4.59
202.0447 C10[13]CH7NO3+ 1 202.0459 -6.31
204.0804 C15H10N+ 3 204.0808 -1.82
207.0544 C13H7N2O+ 2 207.0553 -4.41
210.0654 C12H8N3O+ 3 210.0662 -3.84
211.0485 C9H9NO5+ 2 211.0475 4.78
212.0516 C8[13]CH9NO5+ 1 212.0514 0.85
216.0651 C12H10NO3+ 3 216.0655 -1.99
217.0687 C11[13]CH10NO3+ 1 217.0694 -3.3
218.0837 C15H10N2+ 2 218.0838 -0.6
219.0892 C12H13NO3+ 3 219.089 0.71
220.0754 C15H10NO+ 3 220.0757 -1.38
227.0442 C12H7N2O3+ 3 227.0451 -3.91
229.0749 C16H9N2+ 2 229.076 -5.09
231.0923 C16H11N2+ 3 231.0917 2.52
232.0772 C16H10NO+ 2 232.0757 6.29
233.0716 C15H9N2O+ 2 233.0709 2.73
233.088 C12H13N2O3+ 2 233.0921 -17.28
236.0691 C12H12O5+ 3 236.0679 4.97
242.0318 C12H6N2O4+ 3 242.0322 -1.81
244.0864 C16H10N3+ 3 244.0869 -2.14
245.093 C13H13N2O3+ 3 245.0921 3.97
246.0786 C16H10N2O+ 2 246.0788 -0.84
247.0842 C13H13NO4+ 2 247.0839 1.34
256.0879 C19H12O+ 4 256.0883 -1.42
257.0697 C17H9N2O+ 2 257.0709 -4.78
258.0772 C14H12NO4+ 2 258.0761 4.23
259.0845 C14H13NO4+ 2 259.0839 2.19
260.0729 C17H10NO2+ 2 260.0706 8.84
260.0872 C18H12O2+ 3 260.0832 15.36
261.0787 C17H11NO2+ 3 261.0784 0.97
261.1011 C17H13N2O+ 2 261.1022 -4.26
262.0847 C14H14O5+ 3 262.0836 4.15
271.0826 C15H13NO4+ 2 271.0839 -4.79
275.0797 C14H13NO5+ 3 275.0788 3.09
276.0836 C13[13]CH13NO5+ 1 276.0827 3.01
284.0805 C18H10N3O+ 3 284.0818 -4.62
285.0639 C15H11NO5+ 2 285.0632 2.51
285.0884 C18H11N3O+ 3 285.0897 -4.59
286.0949 C15H14N2O4+ 3 286.0948 0.25
287.0809 C18H11N2O2+ 2 287.0815 -2.23
288.065 C18H10NO3+ 3 288.0655 -1.69
288.0857 C15H14NO5+ 3 288.0866 -3.23
288.1093 C15H16N2O4+ 3 288.1105 -4.11
289.096 C18H13N2O2+ 2 289.0972 -4.11
301.0841 C18H11N3O2+ 3 301.0846 -1.54
302.0877 C17[13]CH11N3O2+ 1 302.0885 -2.49
312.0778 C21H12O3+ 3 312.0781 -0.95
314.0907 C16H14N2O5+ 3 314.0897 2.96
315.0992 C19H13N3O2+ 3 315.1002 -3.25
316.1062 C16H16N2O5+ 3 316.1054 2.49
329.0793 C19H11N3O3+ 2 329.0795 -0.57
330.0817 C20H12NO4+ 3 330.0761 16.89
331.0851 C19[13]CH12NO4+ 1 331.08 15.39
344.1024 C20H14N3O3+ 2 344.103 -1.77
345.1066 C19[13]CH14N3O3+ 1 345.1069 -0.8
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
114.0331 2280 12
116.0487 2908 15
117.0566 1424 7
119.0352 1596 8
120.0432 4296 22
121.0645 1440 7
127.0413 3144 16
128.0479 3172 16
129.033 2852 15
129.0438 9712 51
130.0275 3636 19
130.0483 1720 9
130.0638 1088 5
131.0486 1660 8
131.0591 1252 6
132.0437 2752 14
133.0282 1816 9
134.0353 1880 10
134.059 25760 137
135.0624 1784 9
140.0488 960 5
141.0436 7080 37
142.0489 1220 6
143.0358 4004 21
143.059 12128 64
144.0433 6488 34
145.0272 5304 28
145.0511 16576 88
146.0233 2484 13
146.0572 2716 14
147.0427 1588 8
154.0282 964 5
154.0515 1796 9
155.0352 2268 12
155.0588 6208 33
156.0435 83188 443
157.0273 4864 25
157.047 8988 47
158.0331 984 5
159.0308 1192 6
159.0542 2268 12
160.0382 2608 13
161.0697 1496 7
162.03 2412 12
162.0538 996 5
169.0383 8988 47
170.0227 1636 8
170.046 6164 32
171.0298 5428 28
172.0384 106884 569
173.044 13732 73
174.0493 1464 7
175.0379 1308 6
177.0536 4248 22
181.0386 1344 7
182.0707 4436 23
183.0544 111712 595
184.0386 3556 18
185.0351 1492 7
186.0539 3484 18
187.0491 3008 16
197.0341 1620 8
197.0701 1328 7
198.0397 1656 8
201.0409 38260 203
201.0649 4536 24
202.0447 4644 24
204.0804 980 5
207.0544 1596 8
210.0654 3156 16
211.0485 12880 68
212.0516 1976 10
216.0651 8408 44
217.0687 1392 7
218.0837 2292 12
219.0892 956 5
220.0754 1060 5
227.0442 2348 12
229.0749 1276 6
231.0923 1916 10
232.0772 1600 8
233.0716 1800 9
233.088 996 5
236.0691 1252 6
242.0318 6712 35
244.0864 4844 25
245.093 2924 15
246.0786 5344 28
247.0842 2588 13
256.0879 1608 8
257.0697 2132 11
258.0772 2784 14
259.0845 3044 16
260.0729 1488 7
260.0872 1304 6
261.0787 2440 12
261.1011 980 5
262.0847 1948 10
271.0826 1508 8
275.0797 7940 42
276.0836 1720 9
284.0805 2640 14
285.0639 1176 6
285.0884 1308 6
286.0949 952 5
287.0809 3616 19
288.065 1968 10
288.0857 1472 7
288.1093 952 5
289.096 1188 6
301.0841 57380 305
302.0877 11940 63
312.0778 2444 13
314.0907 1584 8
315.0992 1456 7
316.1062 1532 8
329.0793 187524 999
330.0817 35532 189
331.0851 3684 19
344.1024 10728 57
345.1066 2888 15
//
