ACCESSION: MSBNK-Eawag-EA273412
RECORD_TITLE: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-05gi-0921000000-d62ca23f92aade043421
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.28
68.9971 C3HO2+ 1 68.9971 -0.37
77.0385 C6H5+ 1 77.0386 -0.86
78.0338 C5H4N+ 1 78.0338 0.19
78.0464 C6H6+ 1 78.0464 -0.02
79.0417 C5H5N+ 1 79.0417 -0.01
79.0544 C6H7+ 1 79.0542 2.32
82.0288 C4H4NO+ 1 82.0287 1.1
89.0386 C7H5+ 1 89.0386 -0.07
90.0466 C7H6+ 1 90.0464 2.2
91.0416 C6H5N+ 1 91.0417 -0.78
91.0541 C7H7+ 1 91.0542 -1.06
92.0494 C6H6N+ 1 92.0495 -1.15
102.0338 C7H4N+ 1 102.0338 0.14
102.0464 C8H6+ 1 102.0464 0.18
103.0415 C7H5N+ 1 103.0417 -1.36
103.0542 C8H7+ 1 103.0542 -0.36
104.0495 C7H6N+ 1 104.0495 -0.05
105.0334 C7H5O+ 1 105.0335 -0.87
105.0574 C7H7N+ 1 105.0573 0.56
106.0653 C7H8N+ 1 106.0651 1.93
107.0492 C7H7O+ 1 107.0491 0.36
114.0338 C8H4N+ 1 114.0338 -0.22
115.0415 C8H5N+ 1 115.0417 -0.96
115.0544 C9H7+ 1 115.0542 1.25
116.0495 C8H6N+ 1 116.0495 -0.13
117.0336 C8H5O+ 1 117.0335 0.59
117.0574 C8H7N+ 1 117.0573 0.51
118.0414 C8H6O+ 1 118.0413 0.37
118.0654 C8H8N+ 1 118.0651 2.24
119.0366 C7H5NO+ 1 119.0366 0.54
119.049 C8H7O+ 1 119.0491 -1.35
120.0444 C7H6NO+ 1 120.0444 -0.17
121.0286 C7H5O2+ 1 121.0284 1.69
121.0648 C8H9O+ 1 121.0648 -0.01
127.0417 C9H5N+ 1 127.0417 0.7
128.0495 C9H6N+ 1 128.0495 0.35
129.0338 C9H5O+ 1 129.0335 2.24
129.0447 C8H5N2+ 1 129.0447 0.12
130.029 C8H4NO+ 1 130.0287 2
130.04 C7H4N3+ 1 130.04 -0.18
131.0362 C8H5NO+ 1 131.0366 -2.86
131.0491 C9H7O+ 1 131.0491 -0.16
131.0602 C8H7N2+ 1 131.0604 -1.33
132.0444 C8H6NO+ 1 132.0444 0.07
133.0285 C8H5O2+ 1 133.0284 0.78
133.0522 C8H7NO+ 1 133.0522 -0.11
134.0361 C8H6O2+ 1 134.0362 -1.2
134.0601 C8H8NO+ 1 134.06 0.15
140.0496 C10H6N+ 1 140.0495 0.67
141.0447 C9H5N2+ 1 141.0447 -0.03
142.0528 C9H6N2+ 1 142.0525 1.55
143.0366 C9H5NO+ 1 143.0366 0.31
143.0604 C9H7N2+ 1 143.0604 0.11
144.0444 C9H6NO+ 1 144.0444 -0.14
145.0283 C9H5O2+ 1 145.0284 -0.38
145.0522 C9H7NO+ 1 145.0522 -0.11
146.0237 C8H4NO2+ 1 146.0237 0.04
146.0599 C9H8NO+ 1 146.06 -0.76
147.0444 C9H7O2+ 1 147.0441 2.14
148.0522 C9H8O2+ 1 148.0519 2.36
154.0285 C10H4NO+ 1 154.0287 -1.23
154.0525 C10H6N2+ 1 154.0525 -0.32
155.0364 C10H5NO+ 1 155.0366 -1
155.0604 C10H7N2+ 1 155.0604 0.03
156.0443 C10H6NO+ 1 156.0444 -0.45
157.0284 C10H5O2+ 1 157.0284 -0.23
157.052 C10H7NO+ 1 157.0522 -1.12
158.0365 C10H6O2+ 1 158.0362 1.83
159.0316 C9H5NO2+ 1 159.0315 0.44
159.0551 C9H7N2O+ 1 159.0553 -1.06
160.0393 C9H6NO2+ 1 160.0393 0.22
162.0311 C9H6O3+ 1 162.0311 -0.34
168.0438 C11H6NO+ 1 168.0444 -3.27
169.0395 C10H5N2O+ 1 169.0396 -0.59
170.0233 C10H4NO2+ 1 170.0237 -2.15
170.0474 C10H6N2O+ 1 170.0475 -0.14
170.0595 C11H8NO+ 1 170.06 -3.41
171.0552 C10H7N2O+ 1 171.0553 -0.35
172.0393 C10H6NO2+ 1 172.0393 -0.2
173.0471 C10H7NO2+ 1 173.0471 -0.29
177.0547 C10H9O3+ 1 177.0546 0.62
181.0394 C11H5N2O+ 1 181.0396 -1.16
182.0473 C11H6N2O+ 1 182.0475 -1.01
182.0716 C11H8N3+ 1 182.0713 1.52
183.0552 C11H7N2O+ 1 183.0553 -0.32
184.0393 C11H6NO2+ 1 184.0393 0.14
186.0425 C10H6N2O2+ 1 186.0424 0.49
186.055 C11H8NO2+ 1 186.055 0.19
187.0503 C10H7N2O2+ 1 187.0502 0.57
197.0346 C11H5N2O2+ 1 197.0346 0.44
198.0428 C11H6N2O2+ 1 198.0424 2.18
199.0502 C11H7N2O2+ 1 199.0502 -0.17
200.0342 C11H6NO3+ 1 200.0342 -0.2
201.0421 C11H7NO3+ 1 201.042 0.23
201.0656 C11H9N2O2+ 1 201.0659 -1.06
204.0807 C15H10N+ 1 204.0808 -0.37
205.0759 C14H9N2+ 1 205.076 -0.85
210.0423 C12H6N2O2+ 1 210.0424 -0.28
210.0666 C12H8N3O+ 2 210.0662 1.91
211.0501 C12H7N2O2+ 1 211.0502 -0.35
216.0657 C12H10NO3+ 1 216.0655 0.6
217.0761 C15H9N2+ 1 217.076 0.53
218.0839 C15H10N2+ 1 218.0838 0
220.0749 C15H10NO+ 1 220.0757 -3.45
227.0448 C12H7N2O3+ 1 227.0451 -1.27
229.0766 C16H9N2+ 1 229.076 2.56
231.0901 C13H13NO3+ 1 231.089 4.87
232.0749 C16H10NO+ 1 232.0757 -3.41
232.0877 C17H12O+ 2 232.0883 -2.44
233.0705 C15H9N2O+ 1 233.0709 -2.01
242.0322 C12H6N2O4+ 1 242.0322 -0.16
244.0867 C16H10N3+ 1 244.0869 -0.75
245.0709 C16H9N2O+ 1 245.0709 -0.2
246.0786 C16H10N2O+ 1 246.0788 -0.55
247.0867 C16H11N2O+ 1 247.0866 0.49
256.0882 C19H12O+ 1 256.0883 -0.14
257.0708 C17H9N2O+ 1 257.0709 -0.5
258.0793 C17H10N2O+ 1 258.0788 1.92
259.0868 C17H11N2O+ 1 259.0866 0.85
260.0698 C17H10NO2+ 1 260.0706 -3.13
261.0793 C17H11NO2+ 1 261.0784 3.41
262.0867 C17H12NO2+ 1 262.0863 1.7
272.0818 C17H10N3O+ 1 272.0818 -0.25
273.0659 C17H9N2O2+ 1 273.0659 0.1
273.0893 C17H11N3O+ 1 273.0897 -1.26
274.0732 C17H10N2O2+ 1 274.0737 -1.75
275.0811 C17H11N2O2+ 1 275.0815 -1.51
283.0744 C18H9N3O+ 2 283.074 1.47
284.0818 C18H10N3O+ 2 284.0818 -0.14
287.0811 C18H11N2O2+ 1 287.0815 -1.27
288.0649 C18H10NO3+ 1 288.0655 -2.29
300.0767 C18H10N3O2+ 2 300.0768 -0.18
301.0844 C18H11N3O2+ 1 301.0846 -0.72
328.0716 C19H10N3O3+ 2 328.0717 -0.11
329.0799 C21H13O4+ 2 329.0808 -2.93
372.1096 C20H14N5O3+ 1 372.1091 1.27
390.11 C21H16N3O5+ 1 390.1084 4.01
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
65.0387 36393.9 4
68.9971 56711.8 6
77.0385 85122.4 9
78.0338 84642.2 9
78.0464 74343.8 8
79.0417 31886 3
79.0544 59745.6 6
82.0288 29648.2 3
89.0386 468082.3 51
90.0466 44797.3 4
91.0416 87969.4 9
91.0541 112802.8 12
92.0494 42072.3 4
102.0338 48879.3 5
102.0464 68765.4 7
103.0415 92664.5 10
103.0542 130083.2 14
104.0495 356510.7 39
105.0334 173638.7 19
105.0574 40666.2 4
106.0653 49439 5
107.0492 94635.8 10
114.0338 363674.7 40
115.0415 58200.4 6
115.0544 75960.4 8
116.0495 487402.2 53
117.0336 120484.7 13
117.0574 110881.9 12
118.0414 230277.8 25
118.0654 34420.1 3
119.0366 227825.1 25
119.049 57972.7 6
120.0444 583192.8 64
121.0286 40151.8 4
121.0648 73935.1 8
127.0417 204899.4 22
128.0495 368207.4 40
129.0338 210550.6 23
129.0447 1329217.1 146
130.029 248698.6 27
130.04 1276199.2 140
131.0362 30668.1 3
131.0491 75741.2 8
131.0602 76829.5 8
132.0444 277782.7 30
133.0285 205257.1 22
133.0522 1313174 144
134.0361 125803.5 13
134.0601 1186842.1 130
140.0496 105998.6 11
141.0447 493553.3 54
142.0528 79106.1 8
143.0366 254166.7 27
143.0604 518283.8 57
144.0444 654149 72
145.0283 189679.7 20
145.0522 695626.5 76
146.0237 352328.6 38
146.0599 74926.5 8
147.0444 48138.4 5
148.0522 35851.7 3
154.0285 104257.8 11
154.0525 75011.5 8
155.0364 78082.5 8
155.0604 512610.8 56
156.0443 5988752 659
157.0284 91507 10
157.052 116856.2 12
158.0365 47621.4 5
159.0316 105035.1 11
159.0551 148453.1 16
160.0393 102504.7 11
162.0311 109400.5 12
168.0438 41939.3 4
169.0395 302359.3 33
170.0233 31871.8 3
170.0474 442949 48
170.0595 50590.5 5
171.0552 998726.9 110
172.0393 9069325.6 999
173.0471 103948.3 11
177.0547 103326.9 11
181.0394 132018.6 14
182.0473 334976.9 36
182.0716 86598.5 9
183.0552 2310032.9 254
184.0393 155136.5 17
186.0425 38619.6 4
186.055 124802.5 13
187.0503 107711.3 11
197.0346 134514.1 14
198.0428 64243.2 7
199.0502 1442534.1 158
200.0342 2691247.6 296
201.0421 387035.8 42
201.0656 39622.6 4
204.0807 35167 3
205.0759 39291.1 4
210.0423 223800.9 24
210.0666 35452.6 3
211.0501 352596.7 38
216.0657 31553.5 3
217.0761 52551.5 5
218.0839 160185.5 17
220.0749 45206.2 4
227.0448 98071.7 10
229.0766 89194.2 9
231.0901 36127.4 3
232.0749 63980.8 7
232.0877 43304.7 4
233.0705 156374.4 17
242.0322 411683.1 45
244.0867 234395.6 25
245.0709 440211.5 48
246.0786 144015 15
247.0867 68143.6 7
256.0882 49283.6 5
257.0708 80754.2 8
258.0793 76680 8
259.0868 86390.3 9
260.0698 24818.2 2
261.0793 44545.4 4
262.0867 32506.8 3
272.0818 1142878.9 125
273.0659 547097.4 60
273.0893 206663.8 22
274.0732 288497.9 31
275.0811 189687.3 20
283.0744 45773.1 5
284.0818 55957 6
287.0811 79527.4 8
288.0649 28993.2 3
300.0767 1478174.5 162
301.0844 506620.1 55
328.0716 2268389 249
329.0799 380875.5 41
372.1096 128022.4 14
390.11 27828.7 3
//
