ACCESSION: MSBNK-Athens_Univ-AU203106
RECORD_TITLE: Azoxystrobin acid; LC-ESI-QTOF; MS2; CE: Ramp 23.4-35.1 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2031
CH$NAME: Azoxystrobin acid
CH$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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.4-35.1 eV
AC$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 8.101 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$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00dl-0009000000-b6c7272ca1dcde6651e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.0445 C8H5N2+ 2 129.0447 -1.87
134.059 C8H8NO+ 3 134.06 -7.75
143.0589 C6H9NO3+ 2 143.0577 8.77
145.027 C7H3N3O+ 3 145.0271 -0.5
156.0428 C7H8O4+ 3 156.0417 6.9
162.0536 C9H8NO2+ 3 162.055 -8.18
169.0378 C7H7NO4+ 2 169.037 4.95
171.0539 C7H9NO4+ 2 171.0526 7.36
172.0376 C7H8O5+ 3 172.0366 5.47
173.0431 C5H7N3O4+ 3 173.0431 0.24
177.0526 C8H7N3O2+ 3 177.0533 -3.92
182.0699 C8H10N2O3+ 3 182.0686 6.98
183.0538 C8H9NO4+ 2 183.0526 6.67
186.0529 C8H10O5+ 3 186.0523 3.39
187.0491 C10H7N2O2+ 2 187.0502 -5.8
199.0491 C11H7N2O2+ 2 199.0502 -5.34
200.0323 C11H6NO3+ 3 200.0342 -9.43
201.0404 C11H7NO3+ 3 201.042 -8.12
201.0645 C8H11NO5+ 2 201.0632 6.5
202.046 C6H8N3O5+ 3 202.0458 0.97
210.0409 C9H8NO5+ 2 210.0397 5.72
210.065 C12H8N3O+ 3 210.0662 -5.74
211.0699 C9H11N2O4+ 2 211.0713 -6.92
216.0647 C12H10NO3+ 3 216.0655 -3.59
217.0677 C11[13]CH10NO3+ 1 217.0694 -7.88
242.0312 C12H6N2O4+ 3 242.0322 -4.25
272.0805 C14H12N2O4+ 3 272.0792 4.92
273.0672 C17H9N2O2+ 2 273.0659 4.93
273.0889 C17H11N3O+ 3 273.0897 -2.96
287.0808 C18H11N2O2+ 2 287.0815 -2.4
288.0633 C13H10N3O5+ 3 288.0615 6.27
288.0857 C15H14NO5+ 2 288.0866 -3.15
288.1128 C18H14N3O+ 3 288.1131 -1.03
289.0971 C18H13N2O2+ 2 289.0972 -0.31
300.0766 C18H10N3O2+ 3 300.0768 -0.57
301.0837 C18H11N3O2+ 3 301.0846 -3.07
302.0879 C17[13]CH11N3O2+ 1 302.0885 -2.02
303.0758 C18H11N2O3+ 2 303.0764 -2.12
312.0762 C19H10N3O2+ 3 312.0768 -1.68
314.0922 C19H12N3O2+ 3 314.0924 -0.51
315.0971 C16H15N2O5+ 3 315.0975 -1.49
316.1074 C16H16N2O5+ 3 316.1054 6.44
317.0969 C15H15N3O5+ 3 317.1006 -11.88
317.1065 C15[13]CH16N2O5+ 1 317.1093 -8.84
328.0701 C19H10N3O3+ 2 328.0717 -4.84
329.0791 C19H11N3O3+ 2 329.0795 -1.34
330.0821 C18[13]CH11N3O3+ 1 330.0834 -4.07
331.0835 C17[13]C2H11N3O3+ 1 331.0868 -9.76
340.0702 C20H10N3O3+ 1 340.0717 -4.19
344.103 C20H14N3O3+ 1 344.103 0.17
345.1051 C19[13]CH14N3O3+ 1 345.1069 -5.17
346.113 C21H16NO4+ 2 346.1074 16.16
372.098 C21H14N3O4+ 1 372.0979 0.37
373.1008 C20[13]CH14N3O4+ 1 373.1018 -2.68
374.1034 C19[13]C2H14N3O4+ 1 374.1051 -4.74
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
129.0445 1516 5
134.059 8388 29
143.0589 5056 17
145.027 2908 10
156.0428 2192 7
162.0536 1868 6
169.0378 3868 13
171.0539 3692 12
172.0376 8632 30
173.0431 1816 6
177.0526 3668 12
182.0699 1704 5
183.0538 10268 35
186.0529 1624 5
187.0491 2080 7
199.0491 1472 5
200.0323 1896 6
201.0404 6756 23
201.0645 7204 25
202.046 1868 6
210.0409 3352 11
210.065 6424 22
211.0699 1872 6
216.0647 14800 51
217.0677 1948 6
242.0312 2472 8
272.0805 2680 9
273.0672 2112 7
273.0889 2948 10
287.0808 4596 16
288.0633 1492 5
288.0857 1840 6
288.1128 1652 5
289.0971 2356 8
300.0766 3264 11
301.0837 18900 66
302.0879 3848 13
303.0758 4216 14
312.0762 2236 7
314.0922 3252 11
315.0971 4388 15
316.1074 15900 55
317.0969 3220 11
317.1065 3348 11
328.0701 8988 31
329.0791 165056 577
330.0821 40400 141
331.0835 4388 15
340.0702 1832 6
344.103 200040 699
345.1051 47264 165
346.113 9952 34
372.098 285756 999
373.1008 82012 286
374.1034 9688 33
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