ACCESSION: MSBNK-CASMI_2016-SM840502
RECORD_TITLE: Azoxystrobin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8405
CH$NAME: Azoxystrobin
CH$NAME: Methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-YL]oxyphenyl]-3-methoxy-prop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H17N3O5
CH$EXACT_MASS: 403.1168206
CH$SMILES: CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC
CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
CH$LINK: CAS
131860-33-8
CH$LINK: CHEBI
40909
CH$LINK: CHEMSPIDER
2298772
CH$LINK: COMPTOX
DTXSID0032520
CH$LINK: INCHIKEY
WFDXOXNFNRHQEC-GHRIWEEISA-N
CH$LINK: KEGG
C18558
CH$LINK: PUBCHEM
CID:3034285
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.316 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 404.1238
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0219000000-b6db95df7db498f9265b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.0288 C4H4NO+ 1 82.0287 0.16
83.0128 C4H3O2+ 1 83.0128 -0.02
89.0385 C7H5+ 1 89.0386 -1.16
91.0543 C7H7+ 1 91.0542 0.33
103.0542 C8H7+ 1 103.0542 -0.03
106.065 C7H8N+ 1 106.0651 -0.72
107.0491 C7H7O+ 1 107.0491 -0.3
114.0338 C8H4N+ 1 114.0338 -0.44
116.0494 C8H6N+ 1 116.0495 -0.29
120.0443 C7H6NO+ 1 120.0444 -0.7
121.0648 C8H9O+ 1 121.0648 -0.14
127.0416 C9H5N+ 1 127.0417 -0.71
129.0447 C8H5N2+ 1 129.0447 -0.03
130.04 C7H4N3+ 1 130.04 -0.14
130.0525 C8H6N2+ 1 130.0525 -0.28
131.0491 C9H7O+ 1 131.0491 -0.5
132.0444 C8H6NO+ 1 132.0444 -0.03
133.0284 C8H5O2+ 1 133.0284 0.23
133.0522 C8H7NO+ 1 133.0522 -0.16
134.06 C8H8NO+ 1 134.06 -0.39
141.0448 C9H5N2+ 1 141.0447 0.53
143.0368 C9H5NO+ 1 143.0366 1.31
143.0603 C9H7N2+ 1 143.0604 -0.44
144.0447 C9H6NO+ 1 144.0444 1.99
145.0284 C9H5O2+ 1 145.0284 -0.25
145.0521 C9H7NO+ 1 145.0522 -0.71
146.0601 C9H8NO+ 1 146.06 0.19
147.0441 C9H7O2+ 1 147.0441 0.47
155.0605 C10H7N2+ 1 155.0604 0.51
156.0443 C10H6NO+ 1 156.0444 -0.71
157.0284 C10H5O2+ 1 157.0284 -0.35
159.0553 C9H7N2O+ 1 159.0553 0.25
160.0392 C9H6NO2+ 1 160.0393 -0.83
161.071 C9H9N2O+ 1 161.0709 0.3
162.0309 C9H6O3+ 1 162.0311 -1.4
162.0548 C9H8NO2+ 1 162.055 -0.78
169.0395 C10H5N2O+ 1 169.0396 -0.55
170.0474 C10H6N2O+ 1 170.0475 -0.25
170.06 C11H8NO+ 1 170.06 0
171.0313 C10H5NO2+ 1 171.0315 -1.18
171.0552 C10H7N2O+ 1 171.0553 -0.5
172.0392 C10H6NO2+ 1 172.0393 -0.62
173.047 C10H7NO2+ 1 173.0471 -0.86
175.0392 C10H7O3+ 1 175.039 1.41
177.0544 C10H9O3+ 1 177.0546 -1.24
182.0476 C11H6N2O+ 1 182.0475 0.75
182.0714 C11H8N3+ 1 182.0713 0.63
183.0553 C11H7N2O+ 1 183.0553 -0.07
184.0395 C11H6NO2+ 1 184.0393 0.89
185.0234 C11H5O3+ 1 185.0233 0.69
186.0549 C11H8NO2+ 1 186.055 -0.15
186.0664 C10H8N3O+ 1 186.0662 0.99
187.0501 C10H7N2O2+ 1 187.0502 -0.52
197.071 C12H9N2O+ 1 197.0709 0.27
199.0501 C11H7N2O2+ 1 199.0502 -0.34
200.0341 C11H6NO3+ 1 200.0342 -0.59
201.042 C11H7NO3+ 1 201.042 -0.26
201.0658 C11H9N2O2+ 1 201.0659 -0.21
202.0498 C11H8NO3+ 1 202.0499 -0.24
207.0553 C13H7N2O+ 1 207.0553 0.17
210.0423 C12H6N2O2+ 1 210.0424 -0.16
210.0661 C12H8N3O+ 1 210.0662 -0.62
211.0501 C12H7N2O2+ 1 211.0502 -0.49
212.0341 C12H6NO3+ 1 212.0342 -0.73
216.0656 C12H10NO3+ 1 216.0655 0.23
227.0453 C12H7N2O3+ 1 227.0451 0.89
231.0919 C16H11N2+ 1 231.0917 0.78
232.0757 C16H10NO+ 1 232.0757 0.04
233.0711 C15H9N2O+ 1 233.0709 0.6
242.0319 C12H6N2O4+ 1 242.0322 -1.31
244.0872 C16H10N3+ 2 244.0869 1.3
245.0707 C16H9N2O+ 1 245.0709 -0.77
245.0951 C16H11N3+ 2 245.0947 1.51
246.079 C16H10N2O+ 1 246.0788 0.8
247.0868 C16H11N2O+ 1 247.0866 0.89
256.0865 C17H10N3+ 1 256.0869 -1.54
258.0795 C17H10N2O+ 1 258.0788 2.91
259.0866 C17H11N2O+ 1 259.0866 -0.08
260.0706 C17H10NO2+ 1 260.0706 0.02
261.0665 C16H9N2O2+ 1 261.0659 2.45
261.0787 C17H11NO2+ 1 261.0784 1.04
261.1025 C17H13N2O+ 1 261.1022 1.13
262.0864 C17H12NO2+ 1 262.0863 0.41
271.0868 C18H11N2O+ 1 271.0866 0.61
272.0706 C18H10NO2+ 1 272.0706 0.03
272.082 C17H10N3O+ 2 272.0818 0.58
273.0659 C17H9N2O2+ 1 273.0659 0.23
273.0894 C17H11N3O+ 1 273.0897 -0.91
274.0735 C17H10N2O2+ 1 274.0737 -0.81
275.0818 C17H11N2O2+ 1 275.0815 1.16
284.0818 C18H10N3O+ 1 284.0818 -0.29
285.0665 C18H9N2O2+ 1 285.0659 2.37
286.0735 C18H10N2O2+ 1 286.0737 -0.77
287.0813 C18H11N2O2+ 1 287.0815 -0.69
288.066 C18H10NO3+ 1 288.0655 1.52
288.0892 C18H12N2O2+ 1 288.0893 -0.62
288.1134 C18H14N3O+ 2 288.1131 0.74
289.0968 C18H13N2O2+ 1 289.0972 -1.39
299.0809 C19H11N2O2+ 1 299.0815 -2
300.0766 C18H10N3O2+ 1 300.0768 -0.6
301.0841 C18H11N3O2+ 1 301.0846 -1.44
303.0762 C18H11N2O3+ 1 303.0764 -0.58
312.0767 C19H10N3O2+ 2 312.0768 -0.01
313.0608 C19H9N2O3+ 1 313.0608 0.17
314.0927 C19H12N3O2+ 2 314.0924 1.09
315.0768 C19H11N2O3+ 1 315.0764 1.16
315.1002 C19H13N3O2+ 2 315.1002 -0.11
316.1082 C19H14N3O2+ 2 316.1081 0.34
317.0923 C19H13N2O3+ 1 317.0921 0.61
328.0717 C19H10N3O3+ 2 328.0717 0.05
329.0795 C19H11N3O3+ 2 329.0795 -0.08
340.0713 C20H10N3O3+ 1 340.0717 -1.15
344.103 C20H14N3O3+ 2 344.103 0.07
372.098 C21H14N3O4+ 1 372.0979 0.23
404.1241 C22H18N3O5+ 1 404.1241 0.08
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
82.0288 697929.8 2
83.0128 508732.5 2
89.0385 925449.5 3
91.0543 654137.7 2
103.0542 577384.8 2
106.065 568774.8 2
107.0491 1042054.5 4
114.0338 665085.7 2
116.0494 490087.3 2
120.0443 1844126.4 7
121.0648 537019.9 2
127.0416 255325.9 1
129.0447 3024322.5 12
130.04 1642814.2 6
130.0525 479412.3 1
131.0491 509025.5 2
132.0444 623791.2 2
133.0284 287961.3 1
133.0522 2784848.2 11
134.06 9341163 38
141.0448 1056524.9 4
143.0368 598030.2 2
143.0603 4571719 19
144.0447 266902.4 1
145.0284 3373257 14
145.0521 2637527 10
146.0601 554568.1 2
147.0441 422161 1
155.0605 875127.1 3
156.0443 8295523.5 34
157.0284 421468.6 1
159.0553 728040.9 3
160.0392 793866.8 3
161.071 246272.2 1
162.0309 273379.1 1
162.0548 990282.2 4
169.0395 2774888 11
170.0474 685196.9 2
170.06 572575.3 2
171.0313 1360420.2 5
171.0552 3263710.5 13
172.0392 12027999 50
173.047 1458418.8 6
175.0392 242848.6 1
177.0544 1936960.5 8
182.0476 1047797.8 4
182.0714 2020205 8
183.0553 17706098 73
184.0395 580400.5 2
185.0234 623836.9 2
186.0549 547496.4 2
186.0664 471087.8 1
187.0501 875624 3
197.071 264284.2 1
199.0501 3101661.2 12
200.0341 4718584.5 19
201.042 7388675.5 30
201.0658 3743809.5 15
202.0498 444970 1
207.0553 493381.6 2
210.0423 5909020.5 24
210.0661 2433294.2 10
211.0501 1076381 4
212.0341 475192.4 1
216.0656 7202045 29
227.0453 460966.1 1
231.0919 552531.7 2
232.0757 252561.6 1
233.0711 271948 1
242.0319 2593947.8 10
244.0872 574571.9 2
245.0707 596705.6 2
245.0951 483838.8 2
246.079 1056121.5 4
247.0868 246752.9 1
256.0865 246209.6 1
258.0795 389008 1
259.0866 618909 2
260.0706 242535.9 1
261.0665 362869.3 1
261.0787 580246.8 2
261.1025 280383 1
262.0864 568244.2 2
271.0868 535913.7 2
272.0706 311992.9 1
272.082 5046256.5 21
273.0659 3098746.2 12
273.0894 4870110.5 20
274.0735 938345.3 3
275.0818 1057447.9 4
284.0818 664060.1 2
285.0665 267590.1 1
286.0735 574499.3 2
287.0813 3482442 14
288.066 1184890.4 4
288.0892 266328.5 1
288.1134 738375.1 3
289.0968 1309592 5
299.0809 469308.3 1
300.0766 5304902.5 22
301.0841 10958783 45
303.0762 3181832 13
312.0767 1305487 5
313.0608 597587.1 2
314.0927 243630.3 1
315.0768 647208 2
315.1002 1984621.8 8
316.1082 10822300 45
317.0923 1539706 6
328.0717 15151355 63
329.0795 61639124 256
340.0713 440793.6 1
344.103 69643464 289
372.098 240009152 999
404.1241 11540683 48
//
