ACCESSION: MSBNK-Eawag-EA273407
RECORD_TITLE: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE: 90%; 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 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 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 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: splash10-05fr-0900000000-09cdaf6c16d42c1f5095
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.68
53.0386 C4H5+ 1 53.0386 0.06
63.0227 C5H3+ 1 63.0229 -3.28
65.0386 C5H5+ 1 65.0386 0.21
66.0467 C5H6+ 1 66.0464 4.06
68.9971 C3HO2+ 1 68.9971 0.35
77.0386 C6H5+ 1 77.0386 0.04
78.0338 C5H4N+ 1 78.0338 0.06
78.0464 C6H6+ 1 78.0464 0.11
79.0544 C6H7+ 1 79.0542 2.19
89.0386 C7H5+ 1 89.0386 0.71
90.0467 C7H6+ 1 90.0464 3.65
91.0416 C6H5N+ 1 91.0417 -0.34
91.0544 C7H7+ 1 91.0542 2.23
92.0258 C6H4O+ 1 92.0257 1.02
92.0494 C6H6N+ 1 92.0495 -0.39
95.0492 C6H7O+ 1 95.0491 0.72
102.0338 C7H4N+ 1 102.0338 -0.35
102.0464 C8H6+ 1 102.0464 0.38
103.0417 C7H5N+ 1 103.0417 0.09
103.0542 C8H7+ 1 103.0542 -0.65
104.0496 C7H6N+ 1 104.0495 0.81
105.0335 C7H5O+ 1 105.0335 0.37
105.0448 C6H5N2+ 1 105.0447 0.91
105.0568 C7H7N+ 1 105.0573 -4.38
106.0417 C7H6O+ 1 106.0413 3.24
107.0492 C7H7O+ 1 107.0491 0.18
114.0339 C8H4N+ 1 114.0338 0.21
115.0417 C8H5N+ 1 115.0417 0.69
115.0546 C9H7+ 1 115.0542 3.68
116.0495 C8H6N+ 1 116.0495 0.3
117.0336 C8H5O+ 1 117.0335 1.19
117.0572 C8H7N+ 1 117.0573 -0.43
118.0288 C7H4NO+ 1 118.0287 0.51
118.0414 C8H6O+ 1 118.0413 0.71
118.0646 C8H8N+ 1 118.0651 -4.54
119.0366 C7H5NO+ 1 119.0366 0.54
119.0496 C8H7O+ 1 119.0491 3.52
120.0445 C7H6NO+ 1 120.0444 0.58
121.0647 C8H9O+ 1 121.0648 -1.08
127.0417 C9H5N+ 1 127.0417 0.78
128.0496 C9H6N+ 1 128.0495 0.97
129.0333 C9H5O+ 1 129.0335 -1.25
129.0448 C8H5N2+ 1 129.0447 0.43
130.0287 C8H4NO+ 1 130.0287 -0.54
130.04 C7H4N3+ 1 130.04 0.43
131.0369 C8H5NO+ 1 131.0366 2.78
131.049 C9H7O+ 1 131.0491 -1.08
131.0602 C8H7N2+ 1 131.0604 -1.49
132.0445 C8H6NO+ 1 132.0444 0.83
133.0284 C8H5O2+ 1 133.0284 0.03
133.0523 C8H7NO+ 1 133.0522 0.79
134.0361 C8H6O2+ 1 134.0362 -0.83
134.0601 C8H8NO+ 1 134.06 0.45
140.0495 C10H6N+ 1 140.0495 0.25
141.0447 C9H5N2+ 1 141.0447 -0.39
142.0522 C9H6N2+ 1 142.0525 -2.25
143.0367 C9H5NO+ 1 143.0366 0.94
143.0604 C9H7N2+ 1 143.0604 0.18
144.0444 C9H6NO+ 1 144.0444 0.21
145.0282 C9H5O2+ 1 145.0284 -1.42
145.0522 C9H7NO+ 1 145.0522 0.1
146.0237 C8H4NO2+ 1 146.0237 -0.03
146.0603 C9H8NO+ 1 146.06 1.78
147.0435 C9H7O2+ 1 147.0441 -3.98
147.0554 C8H7N2O+ 1 147.0553 0.41
153.0445 C10H5N2+ 1 153.0447 -1.6
154.0287 C10H4NO+ 1 154.0287 -0.2
154.0529 C10H6N2+ 1 154.0525 2.47
155.0362 C10H5NO+ 1 155.0366 -2.36
155.0605 C10H7N2+ 1 155.0604 0.49
156.0444 C10H6NO+ 1 156.0444 0.25
157.0522 C10H7NO+ 1 157.0522 0.22
159.0316 C9H5NO2+ 1 159.0315 0.57
159.0554 C9H7N2O+ 1 159.0553 0.57
160.0389 C9H6NO2+ 1 160.0393 -2.28
162.0309 C9H6O3+ 1 162.0311 -1.45
162.0548 C9H8NO2+ 1 162.055 -1.2
168.044 C11H6NO+ 1 168.0444 -2.2
169.0399 C10H5N2O+ 1 169.0396 1.72
170.023 C10H4NO2+ 1 170.0237 -3.73
170.0475 C10H6N2O+ 1 170.0475 0.21
171.0553 C10H7N2O+ 1 171.0553 0.3
172.0393 C10H6NO2+ 1 172.0393 0.03
181.0398 C11H5N2O+ 1 181.0396 1.11
182.0478 C11H6N2O+ 1 182.0475 1.79
183.0554 C11H7N2O+ 1 183.0553 0.55
184.0394 C11H6NO2+ 1 184.0393 0.25
185.0262 C14H3N+ 1 185.026 1.08
186.055 C11H8NO2+ 1 186.055 0.03
187.0507 C10H7N2O2+ 1 187.0502 2.81
190.0656 C14H8N+ 1 190.0651 2.71
197.035 C11H5N2O2+ 1 197.0346 2.21
199.0502 C11H7N2O2+ 1 199.0502 -0.02
200.0343 C11H6NO3+ 1 200.0342 0.3
204.0811 C15H10N+ 1 204.0808 1.54
205.0753 C14H9N2+ 1 205.076 -3.63
211.0506 C12H7N2O2+ 1 211.0502 1.73
217.0762 C15H9N2+ 1 217.076 0.58
218.0838 C15H10N2+ 1 218.0838 -0.32
220.0764 C15H10NO+ 1 220.0757 3.09
227.0456 C12H7N2O3+ 1 227.0451 2.25
229.0759 C16H9N2+ 1 229.076 -0.76
231.0911 C16H11N2+ 1 231.0917 -2.31
233.0718 C15H9N2O+ 1 233.0709 3.65
242.0314 C12H6N2O4+ 1 242.0322 -3.21
244.087 C16H10N3+ 1 244.0869 0.48
245.071 C16H9N2O+ 1 245.0709 0.29
246.0781 C16H10N2O+ 1 246.0788 -2.78
247.0865 C16H11N2O+ 1 247.0866 -0.44
256.089 C19H12O+ 1 256.0883 2.71
257.071 C17H9N2O+ 1 257.0709 0.24
258.0793 C17H10N2O+ 1 258.0788 2.23
260.0707 C17H10NO2+ 1 260.0706 0.17
272.0821 C17H10N3O+ 2 272.0818 0.96
273.0656 C17H9N2O2+ 1 273.0659 -0.78
274.0738 C17H10N2O2+ 1 274.0737 0.55
275.081 C17H11N2O2+ 1 275.0815 -1.72
300.0772 C18H10N3O2+ 2 300.0768 1.32
328.0717 C19H10N3O3+ 2 328.0717 0.01
329.0814 C21H13O4+ 1 329.0808 1.72
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
51.0228 72263.5 5
53.0386 52384.7 4
63.0227 35545.1 2
65.0386 79927.6 6
66.0467 59830.1 4
68.9971 146097.6 11
77.0386 246577.3 19
78.0338 148565.3 11
78.0464 148440.8 11
79.0544 59999.9 4
89.0386 1206874.5 96
90.0467 84398.5 6
91.0416 225881.3 18
91.0544 165430.7 13
92.0258 134526.8 10
92.0494 94907.1 7
95.0492 100403.5 8
102.0338 263294.9 21
102.0464 147295.9 11
103.0417 173520.9 13
103.0542 161295 12
104.0496 1221123 97
105.0335 369926.5 29
105.0448 132501.1 10
105.0568 75889.9 6
106.0417 46216 3
107.0492 91068.2 7
114.0339 748402.8 60
115.0417 188567.3 15
115.0546 112226 9
116.0495 1515508.8 121
117.0336 225113.4 18
117.0572 264260.6 21
118.0288 54757.4 4
118.0414 287406.9 23
118.0646 29624.1 2
119.0366 326967.5 26
119.0496 30390.5 2
120.0445 667587.4 53
121.0647 59788.5 4
127.0417 605709.3 48
128.0496 990153.8 79
129.0333 215983.8 17
129.0448 1647697.9 132
130.0287 661048.3 53
130.04 1983690.2 159
131.0369 58951.9 4
131.049 104751.8 8
131.0602 68997.6 5
132.0445 392374.1 31
133.0284 370887.6 29
133.0523 764611.8 61
134.0361 220336.8 17
134.0601 766544.1 61
140.0495 178255.5 14
141.0447 326253.5 26
142.0522 113919.9 9
143.0367 252993.3 20
143.0604 349989 28
144.0444 1893100.8 151
145.0282 181428 14
145.0522 353044.3 28
146.0237 368324.9 29
146.0603 186922.4 15
147.0435 33291.3 2
147.0554 30536.5 2
153.0445 72558.9 5
154.0287 113255.8 9
154.0529 108382.2 8
155.0362 70289.8 5
155.0605 540078.8 43
156.0444 6308930.4 506
157.0522 134766.6 10
159.0316 83009.8 6
159.0554 109854.9 8
160.0389 77835.5 6
162.0309 87291.2 7
162.0548 50857.9 4
168.044 36146 2
169.0399 129544.4 10
170.023 56297.1 4
170.0475 523990.4 42
171.0553 1142078.5 91
172.0393 12448983.2 999
181.0398 332956.7 26
182.0478 347782.3 27
183.0554 563591.3 45
184.0394 85180.9 6
185.0262 24956.7 2
186.055 43656.7 3
187.0507 50959.2 4
190.0656 135683.9 10
197.035 62405.5 5
199.0502 572042.3 45
200.0343 1218118.6 97
204.0811 93473.5 7
205.0753 100331.2 8
211.0506 136386.6 10
217.0762 117524.6 9
218.0838 100838.7 8
220.0764 66183.4 5
227.0456 40433.5 3
229.0759 91317.4 7
231.0911 34146.3 2
233.0718 128712.2 10
242.0314 153446 12
244.087 239818 19
245.071 576311.1 46
246.0781 52553.6 4
247.0865 59969.5 4
256.089 33834.6 2
257.071 44318.7 3
258.0793 47062.9 3
260.0707 31174.1 2
272.0821 631313.6 50
273.0656 228502.4 18
274.0738 67114.8 5
275.081 70886.1 5
300.0772 521319.7 41
328.0717 359684.7 28
329.0814 68195.7 5
//
