ACCESSION: MSBNK-Athens_Univ-AU203103
RECORD_TITLE: Azoxystrobin acid; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 390.1085
MS$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$SPLASH: splash10-0096-0009000000-5483d676b08b601cceea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.0426 C5H7NO3+ 2 129.042 3.93
134.0588 C8H8NO+ 2 134.06 -9.31
143.059 C6H9NO3+ 2 143.0577 9.06
145.0268 C7H3N3O+ 3 145.0271 -1.51
149.0219 C6H3N3O2+ 3 149.022 -0.19
156.0436 C10H6NO+ 2 156.0444 -5.03
162.0543 C9H8NO2+ 2 162.055 -4.34
169.0384 C10H5N2O+ 2 169.0396 -7.48
171.0545 C10H7N2O+ 2 171.0553 -4.4
172.0383 C10H6NO2+ 3 172.0393 -5.56
173.0446 C7H9O5+ 3 173.0444 0.83
177.0534 C8H7N3O2+ 3 177.0533 0.9
182.0699 C8H10N2O3+ 3 182.0686 7.19
183.0546 C11H7N2O+ 2 183.0553 -3.97
186.0544 C11H8NO2+ 3 186.055 -2.91
187.0492 C10H7N2O2+ 2 187.0502 -5.11
197.0701 C12H9N2O+ 2 197.0709 -4.45
199.0489 C11H7N2O2+ 2 199.0502 -6.41
201.0407 C11H7NO3+ 3 201.042 -6.66
201.0647 C11H9N2O2+ 2 201.0659 -5.93
202.0481 C11H8NO3+ 2 202.0499 -8.74
210.0422 C12H6N2O2+ 2 210.0424 -0.99
210.065 C12H8N3O+ 3 210.0662 -5.86
211.0481 C9H9NO5+ 2 211.0475 2.53
211.0703 C9H11N2O4+ 2 211.0713 -4.71
216.0643 C12H10NO3+ 3 216.0655 -5.7
217.0689 C11[13]CH10NO3+ 1 217.0694 -2.18
272.081 C17H10N3O+ 3 272.0818 -3.19
273.0823 C18H11NO2+ 2 273.0784 14.05
287.0813 C18H11N2O2+ 2 287.0815 -0.64
288.0737 C14H12N2O5+ 4 288.0741 -1.19
288.0841 C15H14NO5+ 2 288.0866 -8.85
288.1127 C18H14N3O+ 3 288.1131 -1.51
289.0954 C15H15NO5+ 2 289.0945 3.32
301.0857 C20H13O3+ 3 301.0859 -0.64
302.0873 C19[13]CH13O3+ 1 302.0898 -8.41
303.0749 C18H11N2O3+ 2 303.0764 -4.91
304.0794 C18H12N2O3+ 1 304.0842 -15.85
312.0766 C19H10N3O2+ 3 312.0768 -0.46
314.0926 C19H12N3O2+ 3 314.0924 0.58
315.0748 C19H11N2O3+ 1 315.0764 -5.11
315.0984 C16H15N2O5+ 3 315.0975 2.57
316.1071 C19H14N3O2+ 3 316.1081 -3.11
317.0921 C19H13N2O3+ 1 317.0921 -0.04
317.1085 C18[13]CH14N3O2+ 1 317.112 -10.77
318.0952 C19H14N2O3+ 1 318.0999 -14.86
328.0715 C19H10N3O3+ 2 328.0717 -0.47
328.1085 C20H14N3O2+ 2 328.1081 1.33
329.0794 C19H11N3O3+ 2 329.0795 -0.36
330.0818 C18[13]CH11N3O3+ 1 330.0834 -4.72
340.0727 C20H10N3O3+ 1 340.0717 2.95
344.1032 C20H14N3O3+ 1 344.103 0.65
345.1058 C19[13]CH14N3O3+ 1 345.106 -0.58
346.1128 C18[13]C2H14N3O3+ 1 346.1087 11.85
347.1203 C19H15N4O3+ 1 347.1139 18.42
372.098 C21H14N3O4+ 1 372.0979 0.31
373.1007 C20[13]CH14N3O4+ 1 373.1018 -2.81
374.1043 C19[13]C2H14N3O4+ 1 374.1036 1.87
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
129.0426 800 5
134.0588 4548 32
143.059 3244 23
145.0268 2016 14
149.0219 2360 16
156.0436 1100 7
162.0543 1496 10
169.0384 1260 9
171.0545 1984 14
172.0383 4932 35
173.0446 828 5
177.0534 1716 12
182.0699 744 5
183.0546 2104 15
186.0544 716 5
187.0492 1296 9
197.0701 856 6
199.0489 700 5
201.0407 1916 13
201.0647 4600 33
202.0481 880 6
210.0422 1644 11
210.065 4352 31
211.0481 940 6
211.0703 712 5
216.0643 9120 65
217.0689 1204 8
272.081 740 5
273.0823 904 6
287.0813 2912 20
288.0737 840 6
288.0841 924 6
288.1127 1016 7
289.0954 1660 11
301.0857 5244 37
302.0873 1340 9
303.0749 2944 21
304.0794 936 6
312.0766 1004 7
314.0926 1688 12
315.0748 748 5
315.0984 2188 15
316.1071 10864 78
317.0921 2276 16
317.1085 2956 21
318.0952 796 5
328.0715 2380 17
328.1085 864 6
329.0794 69600 499
330.0818 14856 106
340.0727 1084 7
344.1032 139084 999
345.1058 30748 220
346.1128 4304 31
347.1203 868 6
372.098 85152 611
373.1007 19260 138
374.1043 2888 20
//
