ACCESSION: MSBNK-UFZ-WANA0155237762PH
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Azoxystrobin
CH$NAME: methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate
CH$NAME: methyl 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H17N3O5
CH$EXACT_MASS: 403.116820644
CH$SMILES: COC=C(C(=O)OC)C1=C(OC2=NC=NC(OC3=C(C=CC=C3)C#N)=C2)C=CC=C1
CH$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
CH$LINK: CAS
131860-33-8
CH$LINK: PUBCHEM
CID:86400
CH$LINK: INCHIKEY
WFDXOXNFNRHQEC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
26469956
CH$LINK: COMPTOX
DTXSID80861313
AC$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 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-415
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.262 min
MS$FOCUSED_ION: BASE_PEAK 292.1221
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17580142
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-05gi-0910000000-060f2c231f0fa291925d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.0385 C7H5+ 1 89.0386 -0.56
103.0418 C7H5N+ 1 103.0417 1.43
104.0493 C7H6N+ 1 104.0495 -1.81
105.0574 C7H7N+ 1 105.0573 1.25
114.0339 C8H4N+ 1 114.0338 0.22
115.0417 C8H5N+ 1 115.0417 0.15
116.0495 C8H6N+ 1 116.0495 -0.04
117.0334 C8H5O+ 1 117.0335 -0.71
119.0367 C7H5NO+ 1 119.0366 0.79
120.0443 C7H6NO+ 1 120.0444 -0.68
127.0414 C9H5N+ 1 127.0417 -1.87
128.0492 C9H6N+ 1 128.0495 -2.45
129.034 C9H5O+ 1 129.0335 4
129.0447 C8H5N2+ 1 129.0447 0.2
130.0284 C8H4NO+ 1 130.0287 -2.58
130.0399 C7H4N3+ 1 130.04 -0.6
132.044 C8H6NO+ 1 132.0444 -3.22
133.0522 C8H7NO+ 1 133.0522 -0.44
134.0601 C8H8NO+ 1 134.06 0.14
141.0448 C9H5N2+ 1 141.0447 0.7
143.0367 C9H5NO+ 1 143.0366 0.71
143.0603 C9H7N2+ 1 143.0604 -0.18
144.0444 C9H6NO+ 1 144.0444 0.28
145.0283 C9H5O2+ 1 145.0284 -1.05
145.0523 C9H7NO+ 1 145.0522 0.59
146.0236 C8H4NO2+ 1 146.0237 -0.29
155.0369 C10H5NO+ 1 155.0366 1.97
155.0605 C10H7N2+ 1 155.0604 0.65
156.0443 C10H6NO+ 1 156.0444 -0.4
157.0284 C10H5O2+ 1 157.0284 0.02
169.0391 C10H5N2O+ 1 169.0396 -3.23
170.0478 C10H6N2O+ 1 170.0475 2.18
171.0553 C10H7N2O+ 1 171.0553 -0.15
172.0393 C10H6NO2+ 1 172.0393 -0.11
182.0474 C11H6N2O+ 1 182.0475 -0.13
183.0553 C11H7N2O+ 1 183.0553 0.13
197.0351 C11H5N2O2+ 1 197.0346 3.02
199.0502 C11H7N2O2+ 1 199.0502 -0.07
200.0342 C11H6NO3+ 1 200.0342 -0.34
201.0422 C11H7NO3+ 1 201.042 0.81
210.0426 C12H6N2O2+ 1 210.0424 1.25
211.0496 C12H7N2O2+ 1 211.0502 -2.66
245.0705 C16H9N2O+ 1 245.0709 -1.96
246.0786 C16H10N2O+ 1 246.0788 -0.71
272.0818 C17H10N3O+ 1 272.0818 -0.27
273.0662 C17H9N2O2+ 1 273.0659 1.37
274.0741 C17H10N2O2+ 1 274.0737 1.43
300.0765 C18H10N3O2+ 1 300.0768 -0.82
301.0834 C18H11N3O2+ 2 301.0846 -3.91
328.0717 C19H10N3O3+ 2 328.0717 0.02
329.0792 C19H11N3O3+ 2 329.0795 -0.86
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
89.0385 4446.5 48
103.0418 1701.9 18
104.0493 4855.4 52
105.0574 2952.1 32
114.0339 3690.4 40
115.0417 2760.9 30
116.0495 5541.8 60
117.0334 2610.1 28
119.0367 1507.7 16
120.0443 4127.4 44
127.0414 2616.8 28
128.0492 2905.8 31
129.034 2652.8 28
129.0447 16671.4 181
130.0284 1568.5 17
130.0399 11713.7 127
132.044 1985.8 21
133.0522 13575 147
134.0601 11540.1 125
141.0448 5220 56
143.0367 3652.2 39
143.0603 5647.6 61
144.0444 7636.2 83
145.0283 2259.9 24
145.0523 8848.1 96
146.0236 4120.3 44
155.0369 1882.7 20
155.0605 4945.1 53
156.0443 60306.6 656
157.0284 1542.2 16
169.0391 2042.9 22
170.0478 2807.7 30
171.0553 10234.2 111
172.0393 91774.3 999
182.0474 3949.3 42
183.0553 25117 273
197.0351 1498 16
199.0502 12187.5 132
200.0342 24784.9 269
201.0422 4997 54
210.0426 5291.8 57
211.0496 2675 29
245.0705 3373.8 36
246.0786 1968.3 21
272.0818 10020.1 109
273.0662 5292.5 57
274.0741 1793 19
300.0765 11055.3 120
301.0834 2713.9 29
328.0717 16052.1 174
329.0792 3122.1 33
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