ACCESSION: MSBNK-Eawag-EA273411
RECORD_TITLE: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 2734
CH$NAME: Azoxystrobin (free acid)
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H15N3O5
CH$EXACT_MASS: 389.1012
CH$SMILES: O=C(O)/C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2
CH$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: PUBCHEM
CID:21584515
CH$LINK: INCHIKEY
IKCXDZCEWZARFL-VBKFSLOCSA-N
CH$LINK: CHEMSPIDER
28184900
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 8.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 390.1088
MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084
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: splash10-0fc0-0945000000-b31e68c1a5aee85a6d81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0133 C3H2NO+ 1 68.0131 2.94
78.0338 C5H4N+ 1 78.0338 0.06
79.0545 C6H7+ 1 79.0542 3.08
82.0288 C4H4NO+ 1 82.0287 0.61
83.0128 C4H3O2+ 1 83.0128 0.53
89.0386 C7H5+ 1 89.0386 0.71
91.0543 C7H7+ 1 91.0542 0.92
102.0461 C8H6+ 1 102.0464 -2.96
103.0417 C7H5N+ 1 103.0417 0.58
103.0543 C8H7+ 1 103.0542 0.71
104.0495 C7H6N+ 1 104.0495 0.33
105.0336 C7H5O+ 1 105.0335 1.04
106.0653 C7H8N+ 1 106.0651 1.74
107.0492 C7H7O+ 1 107.0491 0.83
114.0338 C8H4N+ 1 114.0338 0.04
116.0497 C8H6N+ 1 116.0495 1.68
117.0574 C8H7N+ 1 117.0573 0.59
118.0415 C8H6O+ 1 118.0413 1.73
119.0367 C7H5NO+ 1 119.0366 1.38
119.049 C8H7O+ 1 119.0491 -1.61
120.0445 C7H6NO+ 1 120.0444 0.75
121.0525 C7H7NO+ 1 121.0522 2.27
121.0648 C8H9O+ 1 121.0648 -0.01
127.0417 C9H5N+ 1 127.0417 0.15
128.0494 C9H6N+ 1 128.0495 -0.28
129.0337 C9H5O+ 1 129.0335 1.7
129.0448 C8H5N2+ 1 129.0447 0.66
130.029 C8H4NO+ 1 130.0287 1.77
130.04 C7H4N3+ 1 130.04 0.36
130.0527 C8H6N2+ 1 130.0525 1.16
130.065 C9H8N+ 1 130.0651 -0.66
131.0366 C8H5NO+ 1 131.0366 0.19
131.0491 C9H7O+ 1 131.0491 -0.24
131.0604 C8H7N2+ 1 131.0604 0.42
132.0446 C8H6NO+ 1 132.0444 1.82
133.0283 C8H5O2+ 1 133.0284 -0.8
133.0523 C8H7NO+ 1 133.0522 0.56
134.0601 C8H8NO+ 1 134.06 0.52
141.0448 C9H5N2+ 1 141.0447 0.46
142.0527 C9H6N2+ 1 142.0525 1.34
143.0364 C9H5NO+ 1 143.0366 -0.95
143.0604 C9H7N2+ 1 143.0604 0.46
144.0445 C9H6NO+ 1 144.0444 0.41
145.0285 C9H5O2+ 1 145.0284 0.51
145.0524 C9H7NO+ 1 145.0522 1
146.0239 C8H4NO2+ 1 146.0237 1.34
146.0603 C9H8NO+ 1 146.06 1.85
147.0439 C9H7O2+ 1 147.0441 -1.13
148.0522 C9H8O2+ 1 148.0519 2.29
155.0603 C10H7N2+ 1 155.0604 -0.16
156.0444 C10H6NO+ 1 156.0444 0.13
157.0284 C10H5O2+ 1 157.0284 0.28
157.0517 C10H7NO+ 1 157.0522 -3.09
158.0366 C10H6O2+ 1 158.0362 2.4
158.0606 C10H8NO+ 1 158.06 3.67
159.0316 C9H5NO2+ 1 159.0315 0.44
159.0555 C9H7N2O+ 1 159.0553 1.07
160.0395 C9H6NO2+ 1 160.0393 0.97
160.0753 C10H10NO+ 1 160.0757 -2.31
160.0875 C9H10N3+ 1 160.0869 3.35
161.0471 C9H7NO2+ 1 161.0471 -0.12
161.071 C9H9N2O+ 1 161.0709 0.13
162.0314 C9H6O3+ 1 162.0311 1.45
162.0548 C9H8NO2+ 1 162.055 -1.08
169.0397 C10H5N2O+ 1 169.0396 0.3
170.0231 C10H4NO2+ 1 170.0237 -3.2
170.0477 C10H6N2O+ 1 170.0475 1.27
170.0602 C11H8NO+ 1 170.06 1
171.0317 C10H5NO2+ 1 171.0315 1.52
171.0554 C10H7N2O+ 1 171.0553 0.41
172.0394 C10H6NO2+ 1 172.0393 0.44
173.0471 C10H7NO2+ 1 173.0471 -0.29
174.0553 C10H8NO2+ 1 174.055 2.21
175.039 C10H7O3+ 1 175.039 -0.06
176.0705 C10H10NO2+ 1 176.0706 -0.77
177.0547 C10H9O3+ 1 177.0546 0.45
182.0475 C11H6N2O+ 1 182.0475 0.36
182.0714 C11H8N3+ 1 182.0713 0.58
183.0553 C11H7N2O+ 1 183.0553 0.22
184.0395 C11H6NO2+ 1 184.0393 1.01
185.0241 C11H5O3+ 1 185.0233 4.16
186.0551 C11H8NO2+ 1 186.055 0.99
187.0503 C10H7N2O2+ 1 187.0502 0.73
195.0546 C12H7N2O+ 1 195.0553 -3.64
197.0345 C11H5N2O2+ 1 197.0346 -0.32
197.0713 C12H9N2O+ 1 197.0709 1.63
198.0423 C11H6N2O2+ 1 198.0424 -0.4
198.0784 C12H10N2O+ 1 198.0788 -1.64
199.0502 C11H7N2O2+ 1 199.0502 0.18
200.0343 C11H6NO3+ 1 200.0342 0.3
201.0421 C11H7NO3+ 1 201.042 0.52
201.0658 C11H9N2O2+ 1 201.0659 -0.17
207.055 C13H7N2O+ 1 207.0553 -1.25
210.0425 C12H6N2O2+ 1 210.0424 0.58
210.0662 C12H8N3O+ 1 210.0662 0.01
211.0503 C12H7N2O2+ 1 211.0502 0.36
216.0656 C12H10NO3+ 1 216.0655 0.28
218.0844 C15H10N2+ 1 218.0838 2.43
227.0451 C12H7N2O3+ 1 227.0451 -0.13
229.0759 C16H9N2+ 1 229.076 -0.76
231.0917 C16H11N2+ 1 231.0917 0.02
232.0753 C16H10NO+ 1 232.0757 -1.73
232.0877 C17H12O+ 2 232.0883 -2.44
233.071 C15H9N2O+ 1 233.0709 0.13
235.0628 C15H9NO2+ 1 235.0628 0.26
242.0324 C12H6N2O4+ 1 242.0322 0.59
244.0871 C16H10N3+ 2 244.0869 0.89
245.0709 C16H9N2O+ 1 245.0709 -0.12
246.0792 C16H10N2O+ 1 246.0788 1.85
247.0868 C16H11N2O+ 1 247.0866 0.97
257.0714 C17H9N2O+ 1 257.0709 1.75
258.0788 C17H10N2O+ 1 258.0788 -0.06
259.0866 C17H11N2O+ 1 259.0866 0.04
260.0715 C17H10NO2+ 1 260.0706 3.33
261.0783 C17H11NO2+ 1 261.0784 -0.46
261.1024 C17H13N2O+ 1 261.1022 0.77
262.0867 C17H12NO2+ 1 262.0863 1.89
271.0859 C18H11N2O+ 1 271.0866 -2.65
272.0819 C17H10N3O+ 2 272.0818 0.23
273.0661 C17H9N2O2+ 1 273.0659 1.08
273.0898 C17H11N3O+ 2 273.0897 0.57
274.074 C17H10N2O2+ 1 274.0737 1.06
275.0816 C17H11N2O2+ 1 275.0815 0.31
283.0741 C18H9N3O+ 2 283.074 0.16
284.0813 C18H10N3O+ 1 284.0818 -1.93
285.0893 C18H11N3O+ 1 285.0897 -1.34
286.0723 C18H10N2O2+ 2 286.0737 -4.79
287.0812 C18H11N2O2+ 1 287.0815 -1.02
288.0665 C18H10NO3+ 1 288.0655 3.26
288.0892 C18H12N2O2+ 1 288.0893 -0.55
288.1128 C18H14N3O+ 1 288.1131 -1.14
289.0971 C18H13N2O2+ 1 289.0972 -0.19
300.0768 C18H10N3O2+ 2 300.0768 0.26
301.0848 C18H11N3O2+ 2 301.0846 0.64
312.0771 C19H10N3O2+ 2 312.0768 1.18
314.0922 C19H12N3O2+ 1 314.0924 -0.74
315.1005 C19H13N3O2+ 2 315.1002 1.02
316.1074 C19H14N3O2+ 1 316.1081 -2.03
328.0718 C19H10N3O3+ 2 328.0717 0.43
329.0797 C21H13O4+ 2 329.0808 -3.54
344.1033 C20H14N3O3+ 1 344.103 0.85
372.1091 C20H14N5O3+ 1 372.1091 0.07
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
68.0133 28771 3
78.0338 29173 3
79.0545 49230.7 6
82.0288 55432 6
83.0128 32042.7 4
89.0386 129106.5 16
91.0543 102957.3 12
102.0461 25335.1 3
103.0417 35755 4
103.0543 112192.2 14
104.0495 61883.2 7
105.0336 66374.1 8
106.0653 90911 11
107.0492 153874.7 19
114.0338 142316.2 17
116.0497 130881.8 16
117.0574 56390.5 7
118.0415 130006.8 16
119.0367 63162.9 7
119.049 35184.4 4
120.0445 549912.3 68
121.0525 26519.1 3
121.0648 91997.8 11
127.0417 109082.1 13
128.0494 47052.5 5
129.0337 188255.3 23
129.0448 916618.2 114
130.029 101444.3 12
130.04 540982.9 67
130.0527 78441.5 9
130.065 59918.9 7
131.0366 59205.2 7
131.0491 99271.5 12
131.0604 64110.2 8
132.0446 175915.2 22
133.0283 92724.1 11
133.0523 722745.4 90
134.0601 1710046.7 214
141.0448 453114.9 56
142.0527 32974 4
143.0364 178526.1 22
143.0604 901474.1 112
144.0445 148324.6 18
145.0285 344159.6 43
145.0524 597440.1 74
146.0239 76970.1 9
146.0603 66207.2 8
147.0439 76255.4 9
148.0522 33910 4
155.0603 265427 33
156.0444 2287979.9 286
157.0284 217604.8 27
157.0517 63512.4 7
158.0366 26731.9 3
158.0606 30434.5 3
159.0316 67914.4 8
159.0555 135982 17
160.0395 83184.6 10
160.0753 47318.9 5
160.0875 37639.6 4
161.0471 51485 6
161.071 111190 13
162.0314 92408.1 11
162.0548 37436 4
169.0397 773726.9 96
170.0231 42463.4 5
170.0477 219321.7 27
170.0602 59782.7 7
171.0317 100724.4 12
171.0554 572855.2 71
172.0394 3206667.9 401
173.0471 322725.4 40
174.0553 50213.3 6
175.039 32946.7 4
176.0705 27916.6 3
177.0547 258837.2 32
182.0475 321488.2 40
182.0714 215878.8 27
183.0553 5345759.1 669
184.0395 155051.9 19
185.0241 39161.7 4
186.0551 168115.8 21
187.0503 266744.9 33
195.0546 45886.8 5
197.0345 55095.1 6
197.0713 75657.9 9
198.0423 61030.6 7
198.0784 32439.3 4
199.0502 1353676.7 169
200.0343 2113951.3 264
201.0421 1702201.7 213
201.0658 329306 41
207.055 59663.6 7
210.0425 577397.7 72
210.0662 193782.6 24
211.0503 419787 52
216.0656 539135.4 67
218.0844 52808.5 6
227.0451 74279.1 9
229.0759 51571.7 6
231.0917 98861.4 12
232.0753 62941.4 7
232.0877 30570.6 3
233.071 64693 8
235.0628 36849.4 4
242.0324 1042006.2 130
244.0871 197869.5 24
245.0709 221768.8 27
246.0792 217337 27
247.0868 104621.2 13
257.0714 69206.9 8
258.0788 100110.2 12
259.0866 93180.7 11
260.0715 65013.9 8
261.0783 134075.2 16
261.1024 48131.9 6
262.0867 58576 7
271.0859 59315.6 7
272.0819 1363775 170
273.0661 989337.6 123
273.0898 930670.4 116
274.074 356461.3 44
275.0816 322427.4 40
283.0741 36981.5 4
284.0813 136526.3 17
285.0893 70331.8 8
286.0723 57279.2 7
287.0812 232516.4 29
288.0665 96696.5 12
288.0892 44300.8 5
288.1128 46211.6 5
289.0971 55688.3 6
300.0768 1498126.1 187
301.0848 2687525.1 336
312.0771 102357 12
314.0922 100238.8 12
315.1005 75035.9 9
316.1074 50887.3 6
328.0718 3929118.8 492
329.0797 7974293.3 999
344.1033 591237.4 74
372.1091 192328.1 24
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