ACCESSION: MSBNK-Eawag-EA008906
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 89
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 404.1245
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0kn9-0921000000-d532e80b217c51e4d7ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9973 C3HO2+ 1 68.9971 2.38
77.0385 C6H5+ 1 77.0386 -1.12
89.0385 C7H5+ 1 89.0386 -0.86
91.0414 C6H5N+ 1 91.0417 -2.53
103.0413 C7H5N+ 1 103.0417 -3.6
104.0494 C7H6N+ 1 104.0495 -0.73
105.0333 C7H5O+ 1 105.0335 -1.92
105.0576 C7H7N+ 1 105.0573 2.37
106.0652 C7H8N+ 1 106.0651 0.89
107.0495 C7H7O+ 1 107.0491 3.35
114.0337 C8H4N+ 1 114.0338 -1.1
115.0416 C8H5N+ 1 115.0417 -0.27
116.0494 C8H6N+ 1 116.0495 -0.65
117.0334 C8H5O+ 1 117.0335 -0.78
117.0576 C8H7N+ 1 117.0573 2.13
118.0414 C8H6O+ 1 118.0413 0.37
119.0368 C7H5NO+ 1 119.0366 1.72
120.0442 C7H6NO+ 1 120.0444 -1.5
127.0416 C9H5N+ 1 127.0417 -0.48
128.0497 C9H6N+ 1 128.0495 1.6
129.0334 C9H5O+ 1 129.0335 -0.32
129.0446 C8H5N2+ 1 129.0447 -0.66
130.0291 C8H4NO+ 1 130.0287 2.38
130.04 C7H4N3+ 1 130.04 0.2
132.0443 C8H6NO+ 1 132.0444 -0.46
133.0285 C8H5O2+ 1 133.0284 0.48
133.0521 C8H7NO+ 1 133.0522 -0.94
134.0361 C8H6O2+ 1 134.0362 -1.2
134.0599 C8H8NO+ 1 134.06 -0.67
141.0447 C9H5N2+ 1 141.0447 -0.1
143.0365 C9H5NO+ 1 143.0366 -0.81
143.0602 C9H7N2+ 1 143.0604 -1.22
144.0443 C9H6NO+ 1 144.0444 -0.97
145.0285 C9H5O2+ 1 145.0284 0.93
145.0521 C9H7NO+ 1 145.0522 -1.14
146.0235 C8H4NO2+ 1 146.0237 -0.99
146.0601 C9H8NO+ 1 146.06 0.61
154.0526 C10H6N2+ 1 154.0525 0.65
155.0363 C10H5NO+ 1 155.0366 -1.97
155.06 C10H7N2+ 1 155.0604 -2.67
156.0443 C10H6NO+ 1 156.0444 -0.32
157.0284 C10H5O2+ 1 157.0284 0.28
157.0521 C10H7NO+ 1 157.0522 -0.48
159.0314 C9H5NO2+ 1 159.0315 -0.38
159.0554 C9H7N2O+ 1 159.0553 0.76
162.0309 C9H6O3+ 1 162.0311 -1.58
169.0397 C10H5N2O+ 1 169.0396 0.12
170.0476 C10H6N2O+ 1 170.0475 0.68
171.0553 C10H7N2O+ 1 171.0553 -0.17
172.0392 C10H6NO2+ 1 172.0393 -0.61
177.0541 C10H9O3+ 2 177.0546 -2.88
181.0398 C11H5N2O+ 1 181.0396 1.11
182.0475 C11H6N2O+ 1 182.0475 0.14
183.0552 C11H7N2O+ 1 183.0553 -0.49
184.0386 C11H6NO2+ 1 184.0393 -3.72
186.055 C11H8NO2+ 1 186.055 0.08
197.0342 C11H5N2O2+ 1 197.0346 -1.8
199.0501 C11H7N2O2+ 1 199.0502 -0.62
200.0342 C11H6NO3+ 1 200.0342 -0.25
201.0417 C11H7NO3+ 1 201.042 -1.61
210.0422 C12H6N2O2+ 1 210.0424 -0.61
211.05 C12H7N2O2+ 1 211.0502 -0.78
219.0683 C15H9NO+ 1 219.0679 1.8
229.0767 C16H9N2+ 1 229.076 2.9
233.0708 C15H9N2O+ 1 233.0709 -0.55
242.0322 C12H6N2O4+ 1 242.0322 0.09
244.0866 C16H10N3+ 1 244.0869 -1.2
245.0708 C16H9N2O+ 1 245.0709 -0.61
246.0791 C16H10N2O+ 1 246.0788 1.4
259.087 C17H11N2O+ 1 259.0866 1.43
261.078 C17H11NO2+ 1 261.0784 -1.49
272.0819 C17H10N3O+ 2 272.0818 0.3
273.0664 C17H9N2O2+ 1 273.0659 2.15
274.0736 C17H10N2O2+ 1 274.0737 -0.18
284.0822 C20H12O2+ 2 284.0832 -3.31
300.0761 C18H10N3O2+ 1 300.0768 -2.34
301.0847 C18H11N3O2+ 2 301.0846 0.31
328.0712 C19H10N3O3+ 1 328.0717 -1.43
329.0792 C19H11N3O3+ 2 329.0795 -0.77
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
68.9973 6243.3 10
77.0385 11884.8 20
89.0385 35051.7 60
91.0414 5468.3 9
103.0413 12404.4 21
104.0494 34624.7 59
105.0333 8353.4 14
105.0576 7685.2 13
106.0652 5950.4 10
107.0495 5747.5 9
114.0337 30146.5 51
115.0416 6802.4 11
116.0494 30850.3 53
117.0334 8636.7 14
117.0576 16125.6 27
118.0414 8846.5 15
119.0368 11541.2 19
120.0442 35754.3 61
127.0416 14622.2 25
128.0497 23558.7 40
129.0334 18501.9 31
129.0446 89866.1 154
130.0291 17136.7 29
130.04 95660.5 164
132.0443 16424.5 28
133.0285 15431.5 26
133.0521 84610.7 145
134.0361 8849.7 15
134.0599 73668.1 126
141.0447 33341.7 57
143.0365 15640.8 26
143.0602 41324.3 71
144.0443 43298.8 74
145.0285 13923.4 23
145.0521 47761.7 82
146.0235 19545.5 33
146.0601 5614.8 9
154.0526 5594.7 9
155.0363 8808.8 15
155.06 31908 54
156.0443 380830.9 654
157.0284 11210.9 19
157.0521 5778.9 9
159.0314 7400.8 12
159.0554 8425.9 14
162.0309 9587.5 16
169.0397 24948.6 42
170.0476 32507.2 55
171.0553 82147.9 141
172.0392 581424.8 999
177.0541 8381.2 14
181.0398 7867.8 13
182.0475 28296.5 48
183.0552 189526 325
184.0386 8868.8 15
186.055 8080.9 13
197.0342 11297.9 19
199.0501 107120.6 184
200.0342 206398.1 354
201.0417 34724.7 59
210.0422 42708.4 73
211.05 22498 38
219.0683 5239.6 9
229.0767 5703.7 9
233.0708 7072 12
242.0322 11806 20
244.0866 21411.8 36
245.0708 27552.3 47
246.0791 14278.9 24
259.087 6280.9 10
261.078 6825.6 11
272.0819 84564.2 145
273.0664 46138.3 79
274.0736 16660.6 28
284.0822 5417.3 9
300.0761 85996.1 147
301.0847 45545.9 78
328.0712 169596.9 291
329.0792 26479.9 45
//
