ACCESSION: MSBNK-Eawag-EA273413
RECORD_TITLE: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-00di-0900000000-d5a85d4d4b4baa456212
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.5
53.0385 C4H5+ 1 53.0386 -0.69
63.023 C5H3+ 1 63.0229 1.32
65.0386 C5H5+ 1 65.0386 0.82
66.0464 C5H6+ 1 66.0464 -0.63
68.0131 C3H2NO+ 1 68.0131 0.88
68.9972 C3HO2+ 1 68.9971 1.08
77.0385 C6H5+ 1 77.0386 -0.6
78.0338 C5H4N+ 1 78.0338 0.06
78.0464 C6H6+ 1 78.0464 -0.15
79.0417 C5H5N+ 1 79.0417 1.13
79.0543 C6H7+ 1 79.0542 0.8
82.0287 C4H4NO+ 1 82.0287 -0.37
89.0386 C7H5+ 1 89.0386 0.6
90.0465 C7H6+ 1 90.0464 0.65
91.0417 C6H5N+ 1 91.0417 0.1
91.0543 C7H7+ 1 91.0542 0.81
92.0256 C6H4O+ 1 92.0257 -0.28
92.0495 C6H6N+ 1 92.0495 0.16
95.0493 C6H7O+ 1 95.0491 1.78
102.0339 C7H4N+ 1 102.0338 0.63
102.0465 C8H6+ 1 102.0464 0.77
103.0417 C7H5N+ 1 103.0417 0.87
103.0543 C8H7+ 1 103.0542 0.81
104.0495 C7H6N+ 1 104.0495 0.52
105.0336 C7H5O+ 1 105.0335 0.75
105.0448 C6H5N2+ 1 105.0447 0.81
105.0573 C7H7N+ 1 105.0573 0.18
106.0414 C7H6O+ 1 106.0413 0.98
106.0651 C7H8N+ 1 106.0651 -0.52
107.0492 C7H7O+ 1 107.0491 0.55
108.0442 C6H6NO+ 1 108.0444 -1.67
114.0339 C8H4N+ 1 114.0338 0.74
115.0417 C8H5N+ 1 115.0417 0.17
115.0543 C9H7+ 1 115.0542 0.38
116.0495 C8H6N+ 1 116.0495 0.55
117.0336 C8H5O+ 1 117.0335 1.02
117.0573 C8H7N+ 1 117.0573 0.17
118.0289 C7H4NO+ 1 118.0287 0.93
118.0414 C8H6O+ 1 118.0413 0.46
118.0653 C8H8N+ 1 118.0651 1.65
119.0367 C7H5NO+ 1 119.0366 0.88
119.0493 C8H7O+ 1 119.0491 1.33
120.0445 C7H6NO+ 1 120.0444 0.58
121.0287 C7H5O2+ 1 121.0284 2.6
121.0648 C8H9O+ 1 121.0648 0.24
127.0417 C9H5N+ 1 127.0417 0.78
128.0495 C9H6N+ 1 128.0495 0.42
129.0338 C9H5O+ 1 129.0335 2.24
129.0448 C8H5N2+ 1 129.0447 0.43
130.0289 C8H4NO+ 1 130.0287 1.38
130.04 C7H4N3+ 1 130.04 0.2
131.0369 C8H5NO+ 1 131.0366 2.56
131.0491 C9H7O+ 1 131.0491 -0.54
131.0604 C8H7N2+ 1 131.0604 0.42
132.0445 C8H6NO+ 1 132.0444 0.45
133.0285 C8H5O2+ 1 133.0284 0.56
133.0523 C8H7NO+ 1 133.0522 0.49
134.0362 C8H6O2+ 1 134.0362 0.07
134.0601 C8H8NO+ 1 134.06 0.67
140.0494 C10H6N+ 1 140.0495 -0.83
141.0448 C9H5N2+ 1 141.0447 0.25
142.0524 C9H6N2+ 1 142.0525 -0.91
143.0366 C9H5NO+ 1 143.0366 0.31
143.0605 C9H7N2+ 1 143.0604 0.74
144.0445 C9H6NO+ 1 144.0444 0.55
145.0285 C9H5O2+ 1 145.0284 0.37
145.0523 C9H7NO+ 1 145.0522 0.58
146.0237 C8H4NO2+ 1 146.0237 0.45
146.06 C9H8NO+ 1 146.06 -0.14
147.0554 C8H7N2O+ 1 147.0553 0.69
153.0444 C10H5N2+ 1 153.0447 -2.06
154.0289 C10H4NO+ 1 154.0287 1.23
154.0526 C10H6N2+ 1 154.0525 0.26
155.0365 C10H5NO+ 1 155.0366 -0.42
155.0604 C10H7N2+ 1 155.0604 0.1
156.0444 C10H6NO+ 1 156.0444 0.13
157.0284 C10H5O2+ 1 157.0284 -0.23
157.0522 C10H7NO+ 1 157.0522 0.22
158.0361 C10H6O2+ 1 158.0362 -0.51
159.0314 C9H5NO2+ 1 159.0315 -0.63
159.0552 C9H7N2O+ 1 159.0553 -0.62
160.0397 C9H6NO2+ 1 160.0393 2.66
161.0479 C9H7NO2+ 1 161.0471 4.78
162.0313 C9H6O3+ 1 162.0311 1.14
162.0549 C9H8NO2+ 1 162.055 -0.09
169.0396 C10H5N2O+ 1 169.0396 -0.11
170.0235 C10H4NO2+ 1 170.0237 -1.03
170.0476 C10H6N2O+ 1 170.0475 0.5
171.0553 C10H7N2O+ 1 171.0553 0.3
172.0394 C10H6NO2+ 1 172.0393 0.38
173.0475 C10H7NO2+ 1 173.0471 2.08
181.0398 C11H5N2O+ 1 181.0396 0.72
182.0475 C11H6N2O+ 1 182.0475 0.14
182.0711 C11H8N3+ 1 182.0713 -0.95
183.0553 C11H7N2O+ 1 183.0553 0.17
184.0392 C11H6NO2+ 1 184.0393 -0.52
186.0432 C10H6N2O2+ 1 186.0424 4.41
186.0548 C11H8NO2+ 1 186.055 -0.83
187.0505 C10H7N2O2+ 1 187.0502 1.64
190.0652 C14H8N+ 1 190.0651 0.65
195.0557 C12H7N2O+ 1 195.0553 1.9
197.0347 C11H5N2O2+ 1 197.0346 0.84
197.0701 C12H9N2O+ 1 197.0709 -4.16
199.0503 C11H7N2O2+ 1 199.0502 0.58
200.0343 C11H6NO3+ 1 200.0342 0.4
201.0422 C11H7NO3+ 1 201.042 0.72
204.0808 C15H10N+ 1 204.0808 0.07
205.076 C14H9N2+ 1 205.076 0.03
210.0423 C12H6N2O2+ 1 210.0424 -0.52
211.0501 C12H7N2O2+ 1 211.0502 -0.54
217.076 C15H9N2+ 1 217.076 -0.21
218.084 C15H10N2+ 1 218.0838 0.73
220.0757 C15H10NO+ 1 220.0757 -0.14
227.0445 C12H7N2O3+ 1 227.0451 -2.81
229.0762 C16H9N2+ 1 229.076 0.94
231.0912 C16H11N2+ 1 231.0917 -2.18
232.0756 C16H10NO+ 1 232.0757 -0.22
232.0877 C17H12O+ 2 232.0883 -2.44
233.0712 C15H9N2O+ 1 233.0709 0.95
242.0322 C12H6N2O4+ 1 242.0322 -0.24
244.0869 C16H10N3+ 1 244.0869 -0.02
245.071 C16H9N2O+ 1 245.0709 0.41
246.0787 C16H10N2O+ 1 246.0788 -0.34
247.0869 C16H11N2O+ 1 247.0866 1.18
256.0874 C19H12O+ 2 256.0883 -3.34
257.0721 C17H9N2O+ 1 257.0709 4.55
259.0859 C17H11N2O+ 1 259.0866 -2.78
260.0719 C17H10NO2+ 1 260.0706 4.9
261.0791 C17H11NO2+ 1 261.0784 2.45
271.0875 C18H11N2O+ 1 271.0866 3.43
272.0819 C17H10N3O+ 2 272.0818 0.23
273.0662 C17H9N2O2+ 1 273.0659 1.38
273.0905 C17H11N3O+ 2 273.0897 2.95
274.0734 C17H10N2O2+ 1 274.0737 -1.09
275.0813 C17H11N2O2+ 1 275.0815 -0.67
283.074 C18H9N3O+ 2 283.074 -0.01
300.0768 C18H10N3O2+ 2 300.0768 0.16
328.0719 C19H10N3O3+ 2 328.0717 0.71
372.1085 C20H14N5O3+ 1 372.1091 -1.52
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
51.0228 49348.5 4
53.0385 49773.5 4
63.023 23831.1 2
65.0386 45929.5 4
66.0464 50096.8 4
68.0131 35544 3
68.9972 91552.5 8
77.0385 163751.1 15
78.0338 114779.2 11
78.0464 116521 11
79.0417 23079.2 2
79.0543 60248.7 5
82.0287 28021.8 2
89.0386 956325.2 91
90.0465 63075.3 6
91.0417 203758.4 19
91.0543 132562.3 12
92.0256 60324.5 5
92.0495 55388.6 5
95.0493 71887.4 6
102.0339 225300.4 21
102.0465 116411.6 11
103.0417 150191.6 14
103.0543 159443.7 15
104.0495 987152.9 94
105.0336 331298.8 31
105.0448 92492.3 8
105.0573 55536.6 5
106.0414 38531 3
106.0651 45185.8 4
107.0492 75085.7 7
108.0442 32098.8 3
114.0339 634572.8 61
115.0417 138971.8 13
115.0543 98788.1 9
116.0495 1304379.8 125
117.0336 153227.9 14
117.0573 176190.1 16
118.0289 33060.9 3
118.0414 224936 21
118.0653 22507.6 2
119.0367 272016.1 26
119.0493 21243.1 2
120.0445 452074.1 43
121.0287 23174.2 2
121.0648 46533.2 4
127.0417 494762.1 47
128.0495 735720.2 70
129.0338 181897.3 17
129.0448 1476545.2 141
130.0289 498033 47
130.04 1576631 151
131.0369 25763.4 2
131.0491 68181.3 6
131.0604 63674.9 6
132.0445 309614.5 29
133.0285 293114.6 28
133.0523 547165.8 52
134.0362 117154.4 11
134.0601 626858.1 60
140.0494 101514.2 9
141.0448 269558.5 25
142.0524 107899.4 10
143.0366 208009.8 19
143.0605 253166 24
144.0445 1602443.9 154
145.0285 146358.9 14
145.0523 246491.3 23
146.0237 280750.3 26
146.06 129800.7 12
147.0554 27068.7 2
153.0444 34699.9 3
154.0289 111741.7 10
154.0526 104323.3 10
155.0365 76981 7
155.0604 412546.3 39
156.0444 5193801.6 499
157.0284 39168 3
157.0522 123469.4 11
158.0361 28303.3 2
159.0314 71606.8 6
159.0552 87086.3 8
160.0397 44471.2 4
161.0479 24864.1 2
162.0313 60318.9 5
162.0549 59963.3 5
169.0396 87212.7 8
170.0235 38758.4 3
170.0476 350912 33
171.0553 922658.1 88
172.0394 10391444.7 999
173.0475 19926.9 1
181.0398 216361.7 20
182.0475 326990.7 31
182.0711 21365.5 2
183.0553 410968.2 39
184.0392 50994 4
186.0432 23728.3 2
186.0548 41197.2 3
187.0505 44312.3 4
190.0652 127568.5 12
195.0557 15781.7 1
197.0347 88040.1 8
197.0701 15516.7 1
199.0503 462319.4 44
200.0343 961657.8 92
201.0422 43716.7 4
204.0808 56431.3 5
205.076 73012.3 7
210.0423 64547.3 6
211.0501 94548.6 9
217.076 125122.5 12
218.084 85045.8 8
220.0757 66542.6 6
227.0445 34121 3
229.0762 82150.8 7
231.0912 32424.9 3
232.0756 49661.8 4
232.0877 27888.1 2
233.0712 103657.9 9
242.0322 128639.3 12
244.0869 176912.5 17
245.071 454352.6 43
246.0787 47637 4
247.0869 46236.4 4
256.0874 27756.7 2
257.0721 45843.9 4
259.0859 24185.4 2
260.0719 16566.1 1
261.0791 21419.9 2
271.0875 31269.2 3
272.0819 467757.9 44
273.0662 170753.6 16
273.0905 24004 2
274.0734 70126 6
275.0813 40396.2 3
283.074 35849.6 3
300.0768 365240.2 35
328.0719 379390.9 36
372.1085 105474.5 10
//
