ACCESSION: MSBNK-Eawag-EA273405
RECORD_TITLE: Azoxystrobin (free acid); LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0fc0-0945000000-471c130b908d21a39ba9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.18
68.9971 C3HO2+ 1 68.9971 -0.08
79.0542 C6H7+ 1 79.0542 0.3
89.0387 C7H5+ 1 89.0386 1.27
91.0546 C7H7+ 1 91.0542 4.65
102.0466 C8H6+ 1 102.0464 1.94
103.054 C8H7+ 1 103.0542 -2.1
104.0496 C7H6N+ 1 104.0495 1.58
105.0335 C7H5O+ 1 105.0335 -0.39
106.0653 C7H8N+ 1 106.0651 1.55
107.0493 C7H7O+ 1 107.0491 1.48
114.034 C8H4N+ 1 114.0338 1.27
116.0495 C8H6N+ 1 116.0495 0.47
117.0571 C8H7N+ 1 117.0573 -1.46
118.0415 C8H6O+ 1 118.0413 1.9
119.0365 C7H5NO+ 1 119.0366 -0.21
120.0446 C7H6NO+ 1 120.0444 1.33
121.0648 C8H9O+ 1 121.0648 0.15
127.0419 C9H5N+ 1 127.0417 1.88
128.0495 C9H6N+ 1 128.0495 -0.04
129.0335 C9H5O+ 1 129.0335 0.3
129.0448 C8H5N2+ 1 129.0447 0.43
130.029 C8H4NO+ 1 130.0287 1.77
130.0401 C7H4N3+ 1 130.04 0.66
130.0527 C8H6N2+ 1 130.0525 1.31
131.0494 C9H7O+ 1 131.0491 2.2
131.061 C8H7N2+ 1 131.0604 4.54
132.0447 C8H6NO+ 1 132.0444 2.12
133.0281 C8H5O2+ 1 133.0284 -2.15
133.0523 C8H7NO+ 1 133.0522 1.01
134.0601 C8H8NO+ 1 134.06 0.67
140.0497 C10H6N+ 1 140.0495 1.67
141.0448 C9H5N2+ 1 141.0447 0.46
143.0368 C9H5NO+ 1 143.0366 1.85
143.0605 C9H7N2+ 1 143.0604 0.95
144.0445 C9H6NO+ 1 144.0444 0.62
145.0285 C9H5O2+ 1 145.0284 0.51
145.0523 C9H7NO+ 1 145.0522 0.45
146.0237 C8H4NO2+ 1 146.0237 0.31
146.0607 C9H8NO+ 1 146.06 4.24
147.0429 C7H5N3O+ 1 147.0427 1.61
148.0521 C9H8O2+ 1 148.0519 1.21
155.0606 C10H7N2+ 1 155.0604 1.58
156.0445 C10H6NO+ 1 156.0444 0.64
157.0283 C10H5O2+ 1 157.0284 -0.74
157.0518 C10H7NO+ 1 157.0522 -2.9
158.0354 C8H4N3O+ 1 158.0349 2.99
159.0308 C9H5NO2+ 1 159.0315 -4.53
159.0554 C9H7N2O+ 1 159.0553 0.82
160.0396 C9H6NO2+ 1 160.0393 2.16
161.0709 C9H9N2O+ 1 161.0709 -0.43
162.0317 C9H6O3+ 1 162.0311 3.48
162.0556 C9H8NO2+ 1 162.055 3.86
168.0444 C11H6NO+ 1 168.0444 0.18
169.0398 C10H5N2O+ 1 169.0396 0.95
170.0481 C10H6N2O+ 1 170.0475 3.56
170.0604 C11H8NO+ 1 170.06 2.17
171.0317 C10H5NO2+ 1 171.0315 1.52
171.0555 C10H7N2O+ 1 171.0553 1
172.0394 C10H6NO2+ 1 172.0393 0.61
173.0474 C10H7NO2+ 1 173.0471 1.62
177.0545 C10H9O3+ 1 177.0546 -0.62
182.0476 C11H6N2O+ 1 182.0475 0.64
182.0716 C11H8N3+ 1 182.0713 1.79
183.0553 C11H7N2O+ 1 183.0553 0.28
184.0397 C11H6NO2+ 1 184.0393 2.26
185.0262 C14H3N+ 1 185.026 1.13
186.0554 C11H8NO2+ 1 186.055 2.39
187.0506 C10H7N2O2+ 1 187.0502 2.12
196.0514 C11H6N3O+ 2 196.0505 4.19
197.0341 C11H5N2O2+ 1 197.0346 -2.46
197.0705 C12H9N2O+ 1 197.0709 -2.33
199.0503 C11H7N2O2+ 1 199.0502 0.53
200.0343 C11H6NO3+ 1 200.0342 0.3
201.0421 C11H7NO3+ 1 201.042 0.52
201.0657 C11H9N2O2+ 1 201.0659 -0.91
207.0552 C13H7N2O+ 1 207.0553 -0.53
210.0424 C12H6N2O2+ 1 210.0424 0.2
210.0666 C12H8N3O+ 2 210.0662 2.06
211.0503 C12H7N2O2+ 1 211.0502 0.64
212.0345 C12H6NO3+ 1 212.0342 1.18
216.0656 C12H10NO3+ 1 216.0655 0.23
218.0841 C15H10N2+ 1 218.0838 0.96
227.045 C12H7N2O3+ 1 227.0451 -0.35
229.0749 C16H9N2+ 1 229.076 -4.74
231.091 C16H11N2+ 1 231.0917 -3.05
232.075 C16H10NO+ 1 232.0757 -2.89
233.0698 C15H9N2O+ 1 233.0709 -4.8
235.0636 C15H9NO2+ 1 235.0628 3.49
242.0324 C12H6N2O4+ 1 242.0322 0.88
244.0876 C16H10N3+ 2 244.0869 2.93
245.0712 C16H9N2O+ 1 245.0709 1.06
245.097 C18H13O+ 1 245.0961 3.54
246.0786 C16H10N2O+ 1 246.0788 -0.51
247.0872 C16H11N2O+ 1 247.0866 2.39
257.0703 C17H9N2O+ 1 257.0709 -2.33
258.0793 C17H10N2O+ 1 258.0788 1.92
259.0862 C17H11N2O+ 1 259.0866 -1.54
261.0784 C17H11NO2+ 1 261.0784 0.08
262.0868 C17H12NO2+ 1 262.0863 2.08
272.0822 C17H10N3O+ 2 272.0818 1.48
273.0666 C17H9N2O2+ 1 273.0659 2.88
273.0892 C17H11N3O+ 1 273.0897 -1.88
274.0735 C17H10N2O2+ 1 274.0737 -0.51
275.0816 C17H11N2O2+ 1 275.0815 0.49
284.0819 C18H10N3O+ 2 284.0818 0.18
285.0876 C15H13N2O4+ 1 285.087 2.09
287.0814 C18H11N2O2+ 1 287.0815 -0.33
288.1126 C18H14N3O+ 1 288.1131 -1.76
289.0967 C18H13N2O2+ 1 289.0972 -1.5
300.077 C18H10N3O2+ 2 300.0768 0.89
301.0845 C18H11N3O2+ 2 301.0846 -0.43
303.0773 C18H11N2O3+ 1 303.0764 2.78
312.0767 C19H10N3O2+ 2 312.0768 -0.17
314.0927 C19H12N3O2+ 2 314.0924 0.91
315.0985 C16H15N2O5+ 1 315.0975 2.99
316.1052 C16H16N2O5+ 1 316.1054 -0.58
328.0718 C19H10N3O3+ 2 328.0717 0.53
329.0795 C21H13O4+ 2 329.0808 -4.12
344.1033 C20H14N3O3+ 1 344.103 1.05
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
65.0385 35915.4 3
68.9971 41887.4 4
79.0542 50816.5 5
89.0387 215036.6 23
91.0546 100477.7 10
102.0466 32355.5 3
103.054 120284.4 12
104.0496 138106.8 14
105.0335 82564.8 8
106.0653 109548.3 11
107.0493 219441.7 23
114.034 172306.9 18
116.0495 175879.8 18
117.0571 54789.1 5
118.0415 147234.1 15
119.0365 107489.7 11
120.0446 592939.6 63
121.0648 139745.6 15
127.0419 78515.8 8
128.0495 64590.1 6
129.0335 239632.2 25
129.0448 1070808.7 115
130.029 113007.5 12
130.0401 610378.4 65
130.0527 96927.1 10
131.0494 117109.5 12
131.061 67140.7 7
132.0447 171035.9 18
133.0281 169900.5 18
133.0523 1034818.5 111
134.0601 1871230.3 201
140.0497 42717 4
141.0448 649603 70
143.0368 248294.2 26
143.0605 943292.2 101
144.0445 220834.9 23
145.0285 455806.5 49
145.0523 692523.3 74
146.0237 130964.2 14
146.0607 120993.4 13
147.0429 55124.5 5
148.0521 68923.5 7
155.0606 319990.1 34
156.0445 2965155.6 319
157.0283 263324.6 28
157.0518 46657.3 5
158.0354 60655 6
159.0308 57604.1 6
159.0554 233987.4 25
160.0396 156062.1 16
161.0709 128275.9 13
162.0317 80104 8
162.0556 71188.6 7
168.0444 62600.8 6
169.0398 913354.4 98
170.0481 228642.9 24
170.0604 64973.7 7
171.0317 116965.1 12
171.0555 746204.9 80
172.0394 3716276.6 400
173.0474 357516.2 38
177.0545 352553.9 37
182.0476 408921.4 44
182.0716 296347.6 31
183.0553 6279781 676
184.0397 119619.6 12
185.0262 76702.3 8
186.0554 234512.8 25
187.0506 284409.6 30
196.0514 64692.1 6
197.0341 133269.4 14
197.0705 95306.3 10
199.0503 1527449.1 164
200.0343 2405150.9 259
201.0421 2030053.1 218
201.0657 321520.5 34
207.0552 97441 10
210.0424 768023.7 82
210.0666 270044.2 29
211.0503 452209.4 48
212.0345 64781.5 6
216.0656 644782.1 69
218.0841 63254.5 6
227.045 127462.1 13
229.0749 52210.3 5
231.091 104011 11
232.075 78762.2 8
233.0698 99073.7 10
235.0636 46732.1 5
242.0324 1236880 133
244.0876 163617.7 17
245.0712 248627.2 26
245.097 141898.8 15
246.0786 260764.1 28
247.0872 76753.1 8
257.0703 109874.9 11
258.0793 138375.5 14
259.0862 123783.3 13
261.0784 119866.8 12
262.0868 84180.2 9
272.0822 1641305.7 176
273.0666 1268575.2 136
273.0892 1083103.5 116
274.0735 395449.6 42
275.0816 386549.9 41
284.0819 115051.1 12
285.0876 61149.8 6
287.0814 245510.8 26
288.1126 77828.3 8
289.0967 58769.1 6
300.077 1799776 193
301.0845 3292487.8 354
303.0773 44858.3 4
312.0767 97024.2 10
314.0927 95205.2 10
315.0985 99746.9 10
316.1052 71694.5 7
328.0718 4748778.5 511
329.0795 9270720.9 999
344.1033 753587.1 81
//
