ACCESSION: MSBNK-Eawag-EA273406
RECORD_TITLE: Azoxystrobin (free acid); 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 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 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: splash10-05gi-0910000000-18bb384c365651b4600a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.85
66.0461 C5H6+ 1 66.0464 -3.81
68.9971 C3HO2+ 1 68.9971 0.35
77.0384 C6H5+ 1 77.0386 -2.29
78.0338 C5H4N+ 1 78.0338 0.06
78.0466 C6H6+ 1 78.0464 2.03
79.0544 C6H7+ 1 79.0542 1.69
89.0385 C7H5+ 1 89.0386 -0.41
91.0418 C6H5N+ 1 91.0417 1.64
91.0544 C7H7+ 1 91.0542 2.01
92.0256 C6H4O+ 1 92.0257 -0.39
92.049 C6H6N+ 1 92.0495 -4.95
102.0337 C7H4N+ 1 102.0338 -0.94
102.0464 C8H6+ 1 102.0464 0.18
103.0416 C7H5N+ 1 103.0417 -0.49
103.0544 C8H7+ 1 103.0542 1.78
104.0495 C7H6N+ 1 104.0495 0.52
105.0335 C7H5O+ 1 105.0335 -0.01
105.045 C6H5N2+ 1 105.0447 2.72
105.0574 C7H7N+ 1 105.0573 1.04
106.0649 C7H8N+ 1 106.0651 -1.75
107.0491 C7H7O+ 1 107.0491 -0.39
108.0448 C6H6NO+ 1 108.0444 4.07
114.0339 C8H4N+ 1 114.0338 0.21
115.0418 C8H5N+ 1 115.0417 1.47
115.0545 C9H7+ 1 115.0542 2.03
116.0494 C8H6N+ 1 116.0495 -0.74
117.0335 C8H5O+ 1 117.0335 -0.1
117.0574 C8H7N+ 1 117.0573 1.02
118.0415 C8H6O+ 1 118.0413 1.3
119.0365 C7H5NO+ 1 119.0366 -0.3
120.0444 C7H6NO+ 1 120.0444 -0.09
121.0522 C7H7NO+ 1 121.0522 -0.37
121.0648 C8H9O+ 1 121.0648 0.24
127.0417 C9H5N+ 1 127.0417 0.31
128.0494 C9H6N+ 1 128.0495 -0.59
129.0333 C9H5O+ 1 129.0335 -1.33
129.0447 C8H5N2+ 1 129.0447 0.04
130.0287 C8H4NO+ 1 130.0287 -0.39
130.04 C7H4N3+ 1 130.04 -0.1
131.0361 C8H5NO+ 1 131.0366 -3.78
131.0493 C9H7O+ 1 131.0491 0.83
131.061 C8H7N2+ 1 131.0604 4.54
132.0444 C8H6NO+ 1 132.0444 0.07
133.0282 C8H5O2+ 1 133.0284 -1.32
133.0522 C8H7NO+ 1 133.0522 -0.42
134.036 C8H6O2+ 1 134.0362 -1.87
134.06 C8H8NO+ 1 134.06 -0.15
140.0493 C10H6N+ 1 140.0495 -1.25
141.0446 C9H5N2+ 1 141.0447 -0.74
142.0526 C9H6N2+ 1 142.0525 0.14
143.0365 C9H5NO+ 1 143.0366 -0.81
143.0604 C9H7N2+ 1 143.0604 -0.1
144.0444 C9H6NO+ 1 144.0444 0.07
145.0283 C9H5O2+ 1 145.0284 -0.66
145.0522 C9H7NO+ 1 145.0522 -0.17
146.0237 C8H4NO2+ 1 146.0237 0.04
146.06 C9H8NO+ 1 146.06 -0.34
147.0428 C7H5N3O+ 1 147.0427 0.39
148.0519 C9H8O2+ 1 148.0519 0.2
154.0284 C10H4NO+ 1 154.0287 -1.88
155.036 C10H5NO+ 1 155.0366 -3.84
155.0604 C10H7N2+ 1 155.0604 0.1
156.0444 C10H6NO+ 1 156.0444 -0.13
157.0278 C10H5O2+ 2 157.0284 -3.92
157.0521 C10H7NO+ 1 157.0522 -1.05
158.036 C10H6O2+ 1 158.0362 -1.71
159.0315 C9H5NO2+ 1 159.0315 0.38
159.0554 C9H7N2O+ 1 159.0553 0.76
160.0398 C9H6NO2+ 1 160.0393 2.97
162.0316 C9H6O3+ 1 162.0311 2.74
168.0447 C11H6NO+ 1 168.0444 1.66
169.0394 C10H5N2O+ 1 169.0396 -1.47
170.0242 C10H4NO2+ 1 170.0237 3.5
170.0473 C10H6N2O+ 1 170.0475 -0.73
170.0604 C11H8NO+ 1 170.06 2.17
171.0553 C10H7N2O+ 1 171.0553 -0.11
172.0392 C10H6NO2+ 1 172.0393 -0.61
173.0473 C10H7NO2+ 1 173.0471 1.1
177.054 C10H9O3+ 2 177.0546 -3.39
181.0403 C11H5N2O+ 1 181.0396 3.82
182.0474 C11H6N2O+ 1 182.0475 -0.41
183.0553 C11H7N2O+ 1 183.0553 -0.16
184.0393 C11H6NO2+ 1 184.0393 0.08
186.0557 C11H8NO2+ 1 186.055 4
187.0501 C10H7N2O2+ 1 187.0502 -0.72
197.0347 C11H5N2O2+ 1 197.0346 0.59
199.0502 C11H7N2O2+ 1 199.0502 -0.27
200.0341 C11H6NO3+ 1 200.0342 -0.4
201.042 C11H7NO3+ 1 201.042 -0.17
210.042 C12H6N2O2+ 1 210.0424 -1.71
211.0505 C12H7N2O2+ 1 211.0502 1.55
217.077 C15H9N2+ 1 217.076 4.68
218.0833 C15H10N2+ 1 218.0838 -2.52
220.0764 C15H10NO+ 1 220.0757 3.41
227.0451 C12H7N2O3+ 1 227.0451 -0.17
229.0754 C16H9N2+ 1 229.076 -2.81
232.0752 C16H10NO+ 1 232.0757 -2.03
233.0716 C15H9N2O+ 1 233.0709 2.62
242.0325 C12H6N2O4+ 1 242.0322 1.37
244.0876 C16H10N3+ 2 244.0869 2.65
245.0711 C16H9N2O+ 1 245.0709 0.61
245.097 C18H13O+ 1 245.0961 3.67
246.0792 C16H10N2O+ 1 246.0788 1.69
247.0865 C16H11N2O+ 1 247.0866 -0.56
256.0871 C19H12O+ 2 256.0883 -4.4
257.0702 C17H9N2O+ 1 257.0709 -2.8
258.0791 C17H10N2O+ 1 258.0788 1.42
259.0878 C17H11N2O+ 1 259.0866 4.71
272.0819 C17H10N3O+ 2 272.0818 0.08
273.0663 C17H9N2O2+ 1 273.0659 1.6
274.0742 C17H10N2O2+ 1 274.0737 1.76
275.0814 C17H11N2O2+ 1 275.0815 -0.31
284.0781 C15H12N2O4+ 1 284.0792 -3.8
300.0769 C18H10N3O2+ 2 300.0768 0.49
301.0838 C18H11N3O2+ 1 301.0846 -2.65
314.0909 C19H12N3O2+ 2 314.0924 -4.85
328.0717 C19H10N3O3+ 2 328.0717 0.04
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
51.023 50088.7 5
66.0461 34936.3 3
68.9971 106142.3 10
77.0384 107257.3 10
78.0338 135235 13
78.0466 59804.8 6
79.0544 78796.3 8
89.0385 565142 57
91.0418 74919.8 7
91.0544 175016.5 17
92.0256 87687 8
92.049 40389.1 4
102.0337 79270.7 8
102.0464 47286.7 4
103.0416 110550.1 11
103.0544 200838.1 20
104.0495 504553.1 51
105.0335 239659.7 24
105.045 37844.1 3
105.0574 50962.8 5
106.0649 84950.9 8
107.0491 122933.8 12
108.0448 37162.9 3
114.0339 525293.7 53
115.0418 50081 5
115.0545 87243.7 8
116.0494 585016.2 59
117.0335 192457 19
117.0574 161911.7 16
118.0415 267377.8 27
119.0365 233251.7 23
120.0444 800587.4 81
121.0522 57696.5 5
121.0648 94327.4 9
127.0417 316619.7 32
128.0494 380203.4 38
129.0333 287077.1 29
129.0447 1634792.7 166
130.0287 326209.2 33
130.04 1379143.8 140
131.0361 69514.1 7
131.0493 139845.7 14
131.061 90142.8 9
132.0444 345895.3 35
133.0282 228968.7 23
133.0522 1384248.1 140
134.036 165602.4 16
134.06 1479155.6 150
140.0493 122150.8 12
141.0446 587645.8 59
142.0526 75852.8 7
143.0365 261180.4 26
143.0604 636178.9 64
144.0444 848879.1 86
145.0283 263206.5 26
145.0522 798315 81
146.0237 396184.7 40
146.06 128214.6 13
147.0428 39827 4
148.0519 51142.6 5
154.0284 144826.5 14
155.036 133276 13
155.0604 635926.8 64
156.0444 6480062.6 659
157.0278 137241.8 13
157.0521 138688.1 14
158.036 48816.8 4
159.0315 127574.1 12
159.0554 201639.8 20
160.0398 139698.4 14
162.0316 158966.2 16
168.0447 49107.2 5
169.0394 368799.6 37
170.0242 51605.1 5
170.0473 462157.3 47
170.0604 71192.8 7
171.0553 1196851 121
172.0392 9810990.2 999
173.0473 190939.9 19
177.054 123241.8 12
181.0403 164604.2 16
182.0474 426448.5 43
183.0553 2628108.7 267
184.0393 171456.3 17
186.0557 84718.4 8
187.0501 128307 13
197.0347 149144.6 15
199.0502 1764465.3 179
200.0341 2990974.8 304
201.042 431912.7 43
210.042 288561 29
211.0505 377444.1 38
217.077 80723.7 8
218.0833 184142.4 18
220.0764 58578.3 5
227.0451 83584.9 8
229.0754 131758 13
232.0752 117645.1 11
233.0716 147668.2 15
242.0325 428755.1 43
244.0876 240192.6 24
245.0711 487023.1 49
245.097 97489.5 9
246.0792 159238.6 16
247.0865 60292.3 6
256.0871 54502.7 5
257.0702 104031 10
258.0791 85977.5 8
259.0878 115052.4 11
272.0819 1347180.1 137
273.0663 732847.6 74
274.0742 324446.6 33
275.0814 266645.6 27
284.0781 44612.2 4
300.0769 1562209.4 159
301.0838 504841.7 51
314.0909 36219 3
328.0717 2655242.9 270
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