ACCESSION: MSBNK-Eawag-EQ318106
RECORD_TITLE: Trifloxystrobin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3181
CH$NAME: Trifloxystrobin
CH$NAME: Benzeneacetic acid, alpha-(methoxyimino)-2-((((1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)-, methyl ester, (E,E)-
CH$NAME: (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H19F3N2O4
CH$EXACT_MASS: 408.12969
CH$SMILES: c1(C(F)(F)F)cc(ccc1)\C(=N\OCc1c(cccc1)\C(C(=O)OC)=N\OC)C
CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18-
CH$LINK: CAS
141517-21-7
CH$LINK: PUBCHEM
CID:9578570
CH$LINK: INCHIKEY
ONCZDRURRATYFI-QTCHDTBASA-N
CH$LINK: CHEMSPIDER
7852932
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 14.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 409.1362
MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0002-2900000000-e3d48e8210dc5486ff41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 3.57
51.023 C4H3+ 1 51.0229 0.66
63.0229 C5H3+ 1 63.0229 -0.9
65.0385 C5H5+ 1 65.0386 -1.33
66.0464 C5H6+ 1 66.0464 -0.78
71.029 C4H4F+ 1 71.0292 -1.9
74.0148 C6H2+ 1 74.0151 -3.53
75.0039 C3HF2+ 1 75.0041 -2.71
75.0227 C6H3+ 1 75.0229 -2.75
77.0384 C6H5+ 1 77.0386 -2.68
78.0462 C6H6+ 1 78.0464 -2.2
79.0541 C6H7+ 1 79.0542 -1.98
81.0133 C5H2F+ 1 81.0135 -2.28
89.0383 C7H5+ 1 89.0386 -2.54
90.0336 C6H4N+ 1 90.0338 -2.39
90.0462 C7H6+ 1 90.0464 -2.68
91.054 C7H7+ 1 91.0542 -2.71
93.0333 C6H5O+ 1 93.0335 -2.49
95.0101 C3H2F3+ 1 95.0103 -2.75
95.0289 C6H4F+ 1 95.0292 -2.58
95.0489 C6H7O+ 1 95.0491 -2.54
99.0038 C5HF2+ 1 99.0041 -2.45
101.0195 C5H3F2+ 1 101.0197 -2.21
103.054 C8H7+ 1 103.0542 -2.68
104.0492 C7H6N+ 1 104.0495 -2.46
104.0617 C8H8+ 1 104.0621 -3.48
105.0446 C6H5N2+ 1 105.0447 -1.57
105.0696 C8H9+ 1 105.0699 -2.35
109.0446 C7H6F+ 1 109.0448 -2.06
109.0646 C7H9O+ 1 109.0648 -1.94
113.0395 C6H6FO+ 1 113.0397 -2.21
115.0414 C8H5N+ 1 115.0417 -2.27
115.054 C9H7+ 1 115.0542 -2.32
116.0492 C8H6N+ 1 116.0495 -2.46
117.057 C8H7N+ 1 117.0573 -2.65
118.0648 C8H8N+ 1 118.0651 -2.67
119.01 C5H2F3+ 1 119.0103 -2.45
119.049 C8H7O+ 1 119.0491 -1.52
119.0601 C7H7N2+ 1 119.0604 -2.64
123.035 C6H4FN2+ 1 123.0353 -2.54
125.0194 C7H3F2+ 1 125.0197 -2.34
128.0491 C9H6N+ 1 128.0495 -2.62
130.0649 C9H8N+ 1 130.0651 -2.04
131.0726 C9H9N+ 1 131.073 -2.37
132.0441 C8H6NO+ 1 132.0444 -2.5
132.0804 C9H10N+ 1 132.0808 -2.62
133.0518 C8H7NO+ 1 133.0522 -3.35
134.0598 C8H8NO+ 1 134.06 -1.72
143.03 C7H5F2O+ 1 143.0303 -2.01
145.0256 C7H4F3+ 1 145.026 -2.21
146.0597 C9H8NO+ 1 146.06 -2.6
159.0412 C8H6F3+ 1 159.0416 -2.84
161.0468 C9H7NO2+ 1 161.0471 -1.86
163.0361 C7H6F3O+ 2 163.0365 -2.55
171.0359 C7H5F2N2O+ 2 171.0364 -3.31
173.0317 C7H4F3N2+ 1 173.0321 -2.54
186.0522 C9H7F3N+ 1 186.0525 -1.72
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
50.0153 847196 2
51.023 330858.7 1
63.0229 5194478.9 17
65.0385 8473806.8 28
66.0464 2858975.7 9
71.029 2513317.2 8
74.0148 1097769.3 3
75.0039 4069177.7 13
75.0227 8674968.3 28
77.0384 2391108.3 7
78.0462 2725192.7 9
79.0541 3366112.7 11
81.0133 987410.6 3
89.0383 66710280.9 222
90.0336 2949802.8 9
90.0462 17876812.2 59
91.054 28742198.8 96
93.0333 991129 3
95.0101 1810951.4 6
95.0289 6887085.8 23
95.0489 3002802.2 10
99.0038 1077648.6 3
101.0195 356071.1 1
103.054 7136489.9 23
104.0492 2116076.2 7
104.0617 2869573.1 9
105.0446 2669266.8 8
105.0696 1804845.8 6
109.0446 1491861.7 4
109.0646 303484.6 1
113.0395 16806237.9 56
115.0414 4032308.8 13
115.054 1223693.7 4
116.0492 52879486.6 176
117.057 23867687.4 79
118.0648 21070300.7 70
119.01 2906344 9
119.049 1963994.7 6
119.0601 328877 1
123.035 41778504.2 139
125.0194 23516352.8 78
128.0491 895166.1 2
130.0649 40522976.6 135
131.0726 23920347 79
132.0441 5053932.6 16
132.0804 2943738.9 9
133.0518 368790.1 1
134.0598 1762108.8 5
143.03 843134.2 2
145.0256 298970551.6 999
146.0597 4107461.7 13
159.0412 466875.2 1
161.0468 1083696.2 3
163.0361 337880.2 1
171.0359 446165.9 1
173.0317 5276517.2 17
186.0522 4307045.4 14
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