ACCESSION: MSBNK-Eawag-EQ318105
RECORD_TITLE: Trifloxystrobin; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-0002-1900000000-f62fdf249396bad611b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -1.37
65.0385 C5H5+ 1 65.0386 -1.64
66.0463 C5H6+ 1 66.0464 -1.39
71.029 C4H4F+ 1 71.0292 -1.62
74.015 C6H2+ 1 74.0151 -1.91
75.0039 C3HF2+ 1 75.0041 -2.57
75.0226 C6H3+ 1 75.0229 -3.95
77.0382 C6H5+ 1 77.0386 -4.5
78.0462 C6H6+ 1 78.0464 -2.33
79.054 C6H7+ 1 79.0542 -2.87
89.0383 C7H5+ 1 89.0386 -2.99
90.0336 C6H4N+ 1 90.0338 -2.39
90.0461 C7H6+ 1 90.0464 -2.79
91.054 C7H7+ 1 91.0542 -3.04
95.0101 C3H2F3+ 1 95.0103 -2.12
95.0287 C6H4F+ 1 95.0292 -4.47
95.0488 C6H7O+ 1 95.0491 -3.27
101.0195 C5H3F2+ 1 101.0197 -2.6
103.054 C8H7+ 1 103.0542 -2.59
104.0492 C7H6N+ 1 104.0495 -2.36
104.0618 C8H8+ 1 104.0621 -2.51
105.0444 C6H5N2+ 1 105.0447 -2.61
105.0696 C8H9+ 1 105.0699 -2.16
109.0445 C7H6F+ 1 109.0448 -2.52
109.0645 C7H9O+ 1 109.0648 -2.58
113.0394 C6H6FO+ 1 113.0397 -2.91
115.0414 C8H5N+ 1 115.0417 -2.18
115.054 C9H7+ 1 115.0542 -2.4
116.0492 C8H6N+ 1 116.0495 -2.72
117.057 C8H7N+ 1 117.0573 -3
118.0648 C8H8N+ 1 118.0651 -3.1
119.01 C5H2F3+ 1 119.0103 -2.78
119.0489 C8H7O+ 1 119.0491 -2.36
123.0349 C6H4FN2+ 1 123.0353 -2.87
125.0194 C7H3F2+ 1 125.0197 -3.06
128.0493 C9H6N+ 1 128.0495 -1.76
130.0648 C9H8N+ 1 130.0651 -2.35
131.0726 C9H9N+ 1 131.073 -2.6
132.044 C8H6NO+ 1 132.0444 -2.88
132.0804 C9H10N+ 1 132.0808 -2.84
133.0518 C8H7NO+ 1 133.0522 -3.27
134.0597 C8H8NO+ 1 134.06 -2.91
143.0299 C7H5F2O+ 1 143.0303 -2.78
143.0359 C9H5NO+ 1 143.0366 -4.93
145.0256 C7H4F3+ 1 145.026 -2.42
146.0595 C9H8NO+ 1 146.06 -3.56
147.0674 C9H9NO+ 1 147.0679 -3.3
159.041 C8H6F3+ 1 159.0416 -3.84
161.0466 C9H7NO2+ 1 161.0471 -3.04
163.036 C7H6F3O+ 2 163.0365 -3.1
173.0316 C7H4F3N2+ 1 173.0321 -2.71
186.052 C9H7F3N+ 1 186.0525 -2.64
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
63.0228 2409656.8 6
65.0385 3606777.8 10
66.0463 1817576.5 5
71.029 1025954.2 2
74.015 451808.5 1
75.0039 882437.5 2
75.0226 2167219.4 6
77.0382 1346920 3
78.0462 1268509.2 3
79.054 3662820.2 10
89.0383 39716684.6 113
90.0336 1053310.3 3
90.0461 11021880.5 31
91.054 23936843.3 68
95.0101 817722.8 2
95.0287 2222450.5 6
95.0488 1961068.4 5
101.0195 1220734.1 3
103.054 5390291.9 15
104.0492 1231508.2 3
104.0618 2886251.2 8
105.0444 1036115.7 2
105.0696 4673699.8 13
109.0445 1058171 3
109.0645 440310.2 1
113.0394 6811729.6 19
115.0414 2665129.6 7
115.054 1576215.6 4
116.0492 67506201.1 193
117.057 25187267.7 72
118.0648 23842662.2 68
119.01 374537.9 1
119.0489 3492409.8 10
123.0349 12508563.8 35
125.0194 7483462.3 21
128.0493 918474.1 2
130.0648 34052958.2 97
131.0726 44655897.7 128
132.044 6197133.5 17
132.0804 6528477.3 18
133.0518 760894.9 2
134.0597 2090413.1 5
143.0299 380909.6 1
143.0359 379719.8 1
145.0256 348246017.1 999
146.0595 7410394.1 21
147.0674 813057.9 2
159.041 706953.6 2
161.0466 3319439.9 9
163.036 3241376.5 9
173.0316 24402285.8 70
186.052 25692439.5 73
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