ACCESSION: MSBNK-Eawag-EA008907
RECORD_TITLE: Azoxystrobin; 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 89
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 404.1245
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241
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-0900000000-9e567fc431ad8d9b9720
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.18
68.997 C3HO2+ 1 68.9971 -1.1
77.0385 C6H5+ 1 77.0386 -0.6
78.0461 C6H6+ 1 78.0464 -3.35
79.0542 C6H7+ 1 79.0542 0.3
89.0386 C7H5+ 1 89.0386 -0.3
91.0416 C6H5N+ 1 91.0417 -0.56
91.0541 C7H7+ 1 91.0542 -1.5
102.0339 C7H4N+ 1 102.0338 0.34
102.0461 C8H6+ 1 102.0464 -3.15
103.0417 C7H5N+ 1 103.0417 0.58
103.0541 C8H7+ 1 103.0542 -1.52
104.0495 C7H6N+ 1 104.0495 -0.05
105.0336 C7H5O+ 1 105.0335 1.32
105.0449 C6H5N2+ 1 105.0447 1.86
105.0571 C7H7N+ 1 105.0573 -2.39
107.0487 C7H7O+ 1 107.0491 -3.75
114.0338 C8H4N+ 1 114.0338 -0.57
115.0419 C8H5N+ 1 115.0417 2.17
115.0538 C9H7+ 1 115.0542 -3.62
116.0494 C8H6N+ 1 116.0495 -0.91
117.0336 C8H5O+ 1 117.0335 1.19
117.0576 C8H7N+ 1 117.0573 2.98
118.0416 C8H6O+ 1 118.0413 2.07
119.0367 C7H5NO+ 1 119.0366 0.8
120.0443 C7H6NO+ 1 120.0444 -0.83
127.0418 C9H5N+ 1 127.0417 0.86
128.0495 C9H6N+ 1 128.0495 0.19
129.0335 C9H5O+ 1 129.0335 -0.24
129.0447 C8H5N2+ 1 129.0447 -0.19
130.0287 C8H4NO+ 1 130.0287 -0.54
130.04 C7H4N3+ 1 130.04 0.13
132.0444 C8H6NO+ 1 132.0444 0.15
133.028 C8H5O2+ 1 133.0284 -3.13
133.0522 C8H7NO+ 1 133.0522 -0.42
134.036 C8H6O2+ 1 134.0362 -2.1
134.0599 C8H8NO+ 1 134.06 -0.67
140.0495 C10H6N+ 1 140.0495 -0.11
141.0446 C9H5N2+ 1 141.0447 -1.17
142.0527 C9H6N2+ 1 142.0525 1.27
143.0366 C9H5NO+ 1 143.0366 -0.04
143.0606 C9H7N2+ 1 143.0604 1.3
144.0444 C9H6NO+ 1 144.0444 -0.07
145.028 C9H5O2+ 1 145.0284 -3.07
145.0522 C9H7NO+ 1 145.0522 -0.24
146.0237 C8H4NO2+ 1 146.0237 -0.03
146.0594 C9H8NO+ 1 146.06 -4.32
154.0289 C10H4NO+ 1 154.0287 0.84
155.036 C10H5NO+ 1 155.0366 -3.71
155.0603 C10H7N2+ 1 155.0604 -0.22
156.0444 C10H6NO+ 1 156.0444 0.06
157.0522 C10H7NO+ 1 157.0522 -0.03
159.0312 C9H5NO2+ 1 159.0315 -1.51
159.0548 C9H7N2O+ 1 159.0553 -2.89
170.0474 C10H6N2O+ 1 170.0475 -0.32
171.0554 C10H7N2O+ 1 171.0553 0.36
172.0393 C10H6NO2+ 1 172.0393 0.09
181.0397 C11H5N2O+ 1 181.0396 0.28
182.0474 C11H6N2O+ 1 182.0475 -0.08
183.0553 C11H7N2O+ 1 183.0553 -0.21
184.0395 C11H6NO2+ 1 184.0393 1.33
199.0499 C11H7N2O2+ 1 199.0502 -1.33
200.0342 C11H6NO3+ 1 200.0342 0
204.0809 C15H10N+ 1 204.0808 0.76
205.0758 C14H9N2+ 1 205.076 -1.05
211.0498 C12H7N2O2+ 1 211.0502 -1.91
218.0844 C15H10N2+ 1 218.0838 2.52
245.0709 C16H9N2O+ 1 245.0709 -0.12
272.0821 C17H10N3O+ 2 272.0818 0.85
273.0655 C17H9N2O2+ 1 273.0659 -1.44
274.0729 C17H10N2O2+ 1 274.0737 -2.88
300.0773 C18H10N3O2+ 2 300.0768 1.79
328.0716 C19H10N3O3+ 2 328.0717 -0.27
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
65.0385 7186.1 9
68.997 8685.6 12
77.0385 28103.4 39
78.0461 9278 12
79.0542 4011.9 5
89.0386 79880.4 111
91.0416 12830.2 17
91.0541 9144.2 12
102.0339 11775.9 16
102.0461 8175.9 11
103.0417 16501.3 22
103.0541 6318.3 8
104.0495 70314.3 97
105.0336 22083.7 30
105.0449 5855.7 8
105.0571 7672.5 10
107.0487 6628 9
114.0338 39354.5 54
115.0419 12033.8 16
115.0538 3784.5 5
116.0494 89356.4 124
117.0336 9075.1 12
117.0576 11451.6 15
118.0416 9983.4 13
119.0367 16728 23
120.0443 22773.9 31
127.0418 38290 53
128.0495 50444.7 70
129.0335 14248.8 19
129.0447 105473.2 146
130.0287 32206.1 44
130.04 116215 161
132.0444 18625.3 25
133.028 17411.8 24
133.0522 47955.1 66
134.036 12172.1 16
134.0599 42274.6 58
140.0495 5482 7
141.0446 18730.6 26
142.0527 10851.6 15
143.0366 17285.6 24
143.0606 16566.6 23
144.0444 110790.5 153
145.028 5876.1 8
145.0522 25650.1 35
146.0237 16222.5 22
146.0594 6208.4 8
154.0289 8864.7 12
155.036 5962.8 8
155.0603 30439.6 42
156.0444 375218.5 521
157.0522 8204.9 11
159.0312 5318.6 7
159.0548 4340.1 6
170.0474 21710.5 30
171.0554 69641.4 96
172.0393 718707.8 999
181.0397 20649.3 28
182.0474 30305.7 42
183.0553 43602 60
184.0395 4121.6 5
199.0499 44120.2 61
200.0342 89830.3 124
204.0809 4743.6 6
205.0758 10273.8 14
211.0498 10950.3 15
218.0844 8004.8 11
245.0709 30063.7 41
272.0821 38886.2 54
273.0655 13099 18
274.0729 6506.9 9
300.0773 36278.5 50
328.0716 30855.9 42
//
