ACCESSION: MSBNK-Athens_Univ-AU203110
RECORD_TITLE: Azoxystrobin acid; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 453.2798
MS$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: splash10-004i-0439000000-14c1332adccf874bb332
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0336 C8H4N+ 2 114.0338 -1.81
120.0453 C7H6NO+ 1 120.0444 7.85
129.045 C8H5N2+ 2 129.0447 2.16
130.0302 C8H4NO+ 1 130.0287 11.1
132.0453 C8H6NO+ 1 132.0444 6.58
133.0528 C8H7NO+ 2 133.0522 4.27
133.086 C6H13O3+ 3 133.0859 0.4
134.0608 C8H8NO+ 1 134.06 5.3
135.063 C3H9N3O3+ 2 135.0638 -6.19
141.0456 C9H5N2+ 1 141.0447 6.11
143.0365 C9H5NO+ 2 143.0366 -0.16
143.0614 C9H7N2+ 1 143.0604 7.45
144.0451 C9H6NO+ 2 144.0444 4.62
145.0283 C9H5O2+ 2 145.0284 -1.02
145.0532 C9H7NO+ 1 145.0522 6.64
149.0232 C8H5O3+ 3 149.0233 -0.59
150.0285 C6H4N3O2+ 3 150.0298 -8.79
154.0532 C10H6N2+ 2 154.0525 4.47
155.061 C10H7N2+ 2 155.0604 4.01
156.0447 C10H6NO+ 2 156.0444 1.75
157.0299 C10H5O2+ 2 157.0284 9.41
157.0481 C5H7N3O3+ 2 157.0482 -0.49
159.0553 C9H7N2O+ 2 159.0553 0.09
160.0402 C9H6NO2+ 2 160.0393 5.37
161.0721 C9H9N2O+ 2 161.0709 7.15
162.0554 C9H8NO2+ 2 162.055 2.7
168.0446 C11H6NO+ 2 168.0444 1.16
169.0399 C10H5N2O+ 2 169.0396 1.69
170.0483 C10H6N2O+ 2 170.0475 5.01
171.0314 C10H5NO2+ 3 171.0315 -0.3
171.056 C10H7N2O+ 2 171.0553 3.94
172.0402 C10H6NO2+ 2 172.0393 5.46
173.0473 C10H7NO2+ 3 173.0471 1.04
177.0551 C10H9O3+ 3 177.0546 2.98
182.0489 C11H6N2O+ 2 182.0475 7.97
182.0711 C11H8N3+ 3 182.0713 -0.88
183.056 C11H7N2O+ 2 183.0553 4.04
184.0391 C11H6NO2+ 3 184.0393 -0.96
184.0598 C10[13]CH7N2O+ 1 184.0592 3.53
185.0243 C11H5O3+ 3 185.0233 5.34
185.0457 C8H9O5+ 3 185.0444 7.02
185.07 C11H9N2O+ 2 185.0709 -4.99
186.0556 C11H8NO2+ 2 186.055 3.48
187.0502 C10H7N2O2+ 3 187.0502 -0.21
196.0545 C13H8O2+ 2 196.0519 13.11
197.0716 C12H9N2O+ 2 197.0709 3.51
199.0516 C11H7N2O2+ 3 199.0502 7.03
200.0348 C11H6NO3+ 3 200.0342 2.99
201.0427 C11H7NO3+ 3 201.042 3.39
201.067 C11H9N2O2+ 3 201.0659 5.53
202.049 C10[13]CH7NO3+ 1 202.0459 14.88
207.056 C13H7N2O+ 2 207.0553 3.22
210.0436 C12H6N2O2+ 3 210.0424 5.71
210.0673 C14H10O2+ 3 210.0675 -0.94
211.0506 C12H7N2O2+ 3 211.0502 1.93
212.0364 C15H4N2+ 2 212.0369 -2.36
216.0669 C12H10NO3+ 3 216.0655 6.17
217.0702 C11[13]CH10NO3+ 1 217.0694 3.68
225.0657 C13H9N2O2+ 3 225.0659 -0.72
227.0473 C15H5N3+ 3 227.0478 -2
231.0905 C16H11N2+ 3 231.0917 -4.94
232.0738 C13H12O4+ 3 232.073 3.6
242.0344 C15H4N3O+ 3 242.0349 -1.92
244.0875 C16H10N3+ 4 244.0869 2.27
245.0716 C16H9N2O+ 2 245.0709 2.67
245.0975 C18H13O+ 4 245.0961 5.89
246.0803 C16H10N2O+ 2 246.0788 6.28
247.0863 C16H11N2O+ 2 247.0866 -1.33
258.0787 C17H10N2O+ 2 258.0788 -0.2
259.0865 C17H11N2O+ 2 259.0866 -0.38
261.0845 C13H13N2O4+ 4 261.087 -9.49
262.087 C17H12NO2+ 3 262.0863 2.85
271.0865 C18H11N2O+ 2 271.0866 -0.47
272.0829 C19H12O2+ 3 272.0832 -0.95
273.0685 C17H9N2O2+ 3 273.0659 9.67
273.0905 C19H13O2+ 3 273.091 -1.82
274.0739 C17H10N2O2+ 2 274.0737 0.76
274.0921 C14H14N2O4+ 4 274.0948 -9.84
275.0837 C17H11N2O2+ 3 275.0815 7.99
284.0837 C20H12O2+ 3 284.0832 1.67
285.0914 C20H13O2+ 3 285.091 1.41
287.0837 C18H11N2O2+ 3 287.0815 7.64
288.0675 C21H8N2+ 4 288.0682 -2.46
288.0749 C14H12N2O5+ 4 288.0741 2.75
288.0914 C18H12N2O2+ 3 288.0893 7.16
288.1142 C20H16O2+ 3 288.1145 -1.13
289.098 C18H13N2O2+ 2 289.0972 3.02
289.1179 C18H15N3O+ 1 289.121 -10.66
300.0785 C20H12O3+ 3 300.0781 1.38
301.0866 C20H13O3+ 3 301.0859 2.33
302.0883 C19[13]CH13O3+ 1 302.0898 -5.21
303.0853 C14H13N3O5+ 3 303.085 1.04
312.0819 C21H12O3+ 4 312.0781 12.11
313.0802 C16H13N2O5+ 4 313.0819 -5.57
314.094 C21H14O3+ 3 314.0937 0.74
315.1022 C21H15O3+ 3 315.1016 1.89
316.11 C21H16O3+ 3 316.1094 1.79
317.092 C19H13N2O3+ 1 317.0921 -0.08
317.1091 C20H15NO3+ 2 317.1046 14.13
328.0742 C21H12O4+ 2 328.073 3.56
329.0817 C21H13O4+ 2 329.0808 2.62
330.0848 C19H12N3O3+ 2 330.0873 -7.6
331.0869 C18[13]CH12N3O3+ 1 331.0912 -13.02
344.1052 C20H14N3O3+ 1 344.103 6.44
345.1077 C20H15N3O3+ 2 345.1108 -8.89
346.1111 C19[13]CH15N3O3+ 1 346.1147 -10.5
372.1051 C21H14N3O4+ 1 372.0979 19.43
373.1032 C21H15N3O4+ 1 373.1057 -6.6
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
114.0336 316 5
120.0453 904 15
129.045 1168 20
130.0302 324 5
132.0453 428 7
133.0528 1136 19
133.086 340 5
134.0608 3532 62
135.063 580 10
141.0456 860 15
143.0365 448 7
143.0614 2160 37
144.0451 444 7
145.0283 1360 23
145.0532 620 10
149.0232 2392 42
150.0285 400 7
154.0532 312 5
155.061 604 10
156.0447 4364 76
157.0299 308 5
157.0481 676 11
159.0553 396 6
160.0402 428 7
161.0721 812 14
162.0554 688 12
168.0446 328 5
169.0399 2156 37
170.0483 528 9
171.0314 840 14
171.056 1820 31
172.0402 5892 103
173.0473 1220 21
177.0551 1296 22
182.0489 612 10
182.0711 972 17
183.056 10156 178
184.0391 492 8
184.0598 1468 25
185.0243 460 8
185.0457 328 5
185.07 376 6
186.0556 728 12
187.0502 1520 26
196.0545 312 5
197.0716 516 9
199.0516 2052 36
200.0348 2516 44
201.0427 5776 101
201.067 2248 39
202.049 936 16
207.056 420 7
210.0436 4188 73
210.0673 1392 24
211.0506 1576 27
212.0364 432 7
216.0669 4732 83
217.0702 956 16
225.0657 352 6
227.0473 320 5
231.0905 384 6
232.0738 376 6
242.0344 1504 26
244.0875 452 7
245.0716 420 7
245.0975 504 8
246.0803 356 6
247.0863 372 6
258.0787 312 5
259.0865 816 14
261.0845 328 5
262.087 424 7
271.0865 340 5
272.0829 2772 48
273.0685 1792 31
273.0905 2480 43
274.0739 940 16
274.0921 1028 18
275.0837 768 13
284.0837 552 9
285.0914 300 5
287.0837 1328 23
288.0675 368 6
288.0749 480 8
288.0914 756 13
288.1142 596 10
289.098 660 11
289.1179 352 6
300.0785 2880 50
301.0866 9300 163
302.0883 1828 32
303.0853 788 13
312.0819 548 9
313.0802 352 6
314.094 752 13
315.1022 840 14
316.11 1348 23
317.092 356 6
317.1091 424 7
328.0742 7544 132
329.0817 56856 999
330.0848 13824 242
331.0869 1840 32
344.1052 15272 268
345.1077 3932 69
346.1111 480 8
372.1051 1540 27
373.1032 616 10
//
