ACCESSION: MSBNK-Athens_Univ-AU203104
RECORD_TITLE: Azoxystrobin acid; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.9 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$FOCUSED_ION: BASE_PEAK 390.108
MS$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$SPLASH: splash10-004i-0329000000-dd51972fff9ec57cd0b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0434 C7H6NO+ 2 120.0444 -7.89
129.0432 C5H7NO3+ 2 129.042 9.14
130.0268 C5H6O4+ 3 130.0261 5.56
133.051 C8H7NO+ 2 133.0522 -9.2
134.0589 C8H8NO+ 2 134.06 -8.72
135.0629 C3H9N3O3+ 2 135.0638 -6.63
141.0431 C6H7NO3+ 2 141.042 7.54
143.0353 C9H5NO+ 3 143.0366 -9.18
143.0594 C9H7N2+ 2 143.0604 -7.16
144.0434 C9H6NO+ 2 144.0444 -6.93
145.0271 C7H3N3O+ 3 145.0271 0.52
145.0507 C6H9O4+ 3 145.0495 7.94
149.0217 C6H3N3O2+ 3 149.022 -1.74
155.059 C7H9NO3+ 2 155.0577 8.46
156.0432 C10H6NO+ 3 156.0444 -7.85
157.0267 C8H3N3O+ 3 157.0271 -2.26
157.047 C5H7N3O3+ 2 157.0482 -7.7
161.0698 C9H9N2O+ 2 161.0709 -7.33
162.054 C9H8NO2+ 3 162.055 -5.82
169.0381 C7H7NO4+ 2 169.037 6.96
170.0451 C7H8NO4+ 2 170.0448 2.07
171.0305 C10H5NO2+ 3 171.0315 -5.45
171.054 C10H7N2O+ 2 171.0553 -7.55
172.0378 C7H8O5+ 3 172.0366 7.03
177.0532 C8H7N3O2+ 3 177.0533 -0.17
182.0459 C8H8NO4+ 2 182.0448 6.25
182.0703 C11H8N3+ 3 182.0713 -5.29
183.0541 C11H7N2O+ 2 183.0553 -6.74
184.0392 C11H6NO2+ 2 184.0393 -0.36
184.0579 C10[13]CH7N2O+ 1 184.0592 -7.2
186.0544 C11H8NO2+ 3 186.055 -3.2
187.0495 C10H7N2O2+ 2 187.0502 -3.56
197.0701 C12H9N2O+ 2 197.0709 -4.03
199.0495 C11H7N2O2+ 2 199.0502 -3.55
200.0333 C11H6NO3+ 3 200.0342 -4.55
201.0408 C11H7NO3+ 3 201.042 -6.42
201.065 C11H9N2O2+ 2 201.0659 -4.06
202.0462 C10[13]CH7NO3+ 1 202.0459 1.1
210.0651 C12H8N3O+ 3 210.0662 -5.09
211.0472 C9H9NO5+ 2 211.0475 -1.39
216.0647 C12H10NO3+ 3 216.0655 -3.59
217.068 C11[13]CH10NO3+ 1 217.0694 -6.75
242.0313 C12H6N2O4+ 2 242.0322 -3.61
245.0707 C16H9N2O+ 2 245.0709 -0.99
246.078 C16H10N2O+ 2 246.0788 -2.99
258.0785 C17H10N2O+ 2 258.0788 -1.17
259.0847 C14H13NO4+ 2 259.0839 2.96
261.076 C14H13O5+ 3 261.0757 0.87
262.0856 C17H12NO2+ 3 262.0863 -2.31
272.08 C14H12N2O4+ 3 272.0792 3.07
273.0648 C17H9N2O2+ 2 273.0659 -3.91
273.0883 C14H13N2O4+ 3 273.087 4.73
274.0712 C14H12NO5+ 2 274.071 0.64
275.0793 C14H13NO5+ 2 275.0788 1.91
284.0793 C15H12N2O4+ 3 284.0792 0.58
287.0808 C18H11N2O2+ 2 287.0815 -2.34
288.0663 C18H10NO3+ 3 288.0655 2.63
288.0851 C15H14NO5+ 2 288.0866 -5.3
288.1136 C18H14N3O+ 3 288.1131 1.45
289.0951 C15H15NO5+ 2 289.0945 2.28
301.0836 C18H11N3O2+ 3 301.0846 -3.23
302.0874 C17[13]CH11N3O2+ 1 302.0885 -3.5
303.0764 C18H11N2O3+ 2 303.0764 0.05
312.0782 C21H12O3+ 3 312.0781 0.47
314.0926 C19H12N3O2+ 3 314.0924 0.64
315.1011 C21H15O3+ 3 315.1016 -1.43
316.1072 C19H14N3O2+ 3 316.1081 -2.69
317.1104 C19H15N3O2+ 2 317.1159 -17.3
329.0791 C19H11N3O3+ 2 329.0795 -1.05
330.0821 C18[13]CH11N3O3+ 1 330.0834 -4.01
344.1024 C20H14N3O3+ 1 344.103 -1.78
345.1057 C19[13]CH14N3O3+ 1 345.106 -0.87
346.1138 C19[13]CH15N3O3+ 1 346.1147 -2.54
372.098 C21H14N3O4+ 1 372.0979 0.43
373.1009 C20[13]CH14N3O4+ 1 373.101 -0.27
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
120.0434 912 6
129.0432 2740 19
130.0268 788 5
133.051 2196 15
134.0589 8772 61
135.0629 888 6
141.0431 2436 17
143.0353 736 5
143.0594 5720 40
144.0434 792 5
145.0271 2892 20
145.0507 2892 20
149.0217 2424 17
155.059 1272 8
156.0432 7688 54
157.0267 840 5
157.047 828 5
161.0698 788 5
162.054 760 5
169.0381 5244 36
170.0451 1444 10
171.0305 1452 10
171.054 4424 31
172.0378 11776 82
177.0532 2820 19
182.0459 1288 9
182.0703 1664 11
183.0541 23320 164
184.0392 916 6
184.0579 3692 26
186.0544 1240 8
187.0495 2560 18
197.0701 968 6
199.0495 4900 34
200.0333 6472 45
201.0408 12276 86
201.065 3900 27
202.0462 1928 13
210.0651 3144 22
211.0472 3152 22
216.0647 10788 75
217.068 1412 9
242.0313 2196 15
245.0707 972 6
246.078 804 5
258.0785 736 5
259.0847 1128 7
261.076 820 5
262.0856 808 5
272.08 4804 33
273.0648 4880 34
273.0883 6440 45
274.0712 1824 12
275.0793 1320 9
284.0793 760 5
287.0808 2704 19
288.0663 1132 7
288.0851 968 6
288.1136 1500 10
289.0951 1396 9
301.0836 22080 155
302.0874 5280 37
303.0764 1076 7
312.0782 1548 10
314.0926 1120 7
315.1011 1620 11
316.1072 2468 17
317.1104 804 5
329.0791 141836 999
330.0821 29444 207
344.1024 37184 261
345.1057 8852 62
346.1138 880 6
372.098 3456 24
373.1009 1036 7
//
