ACCESSION: MSBNK-Eawag-EQ318103
RECORD_TITLE: Trifloxystrobin; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-000i-0900000000-8161d89a5712d2424b77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.054 C6H7+ 1 79.0542 -2.99
89.0383 C7H5+ 1 89.0386 -2.88
90.0461 C7H6+ 1 90.0464 -2.91
91.054 C7H7+ 1 91.0542 -2.6
101.0195 C5H3F2+ 1 101.0197 -2.31
103.0539 C8H7+ 1 103.0542 -2.88
104.0618 C8H8+ 1 104.0621 -2.32
105.0696 C8H9+ 1 105.0699 -2.16
109.0646 C7H9O+ 1 109.0648 -2.03
115.0541 C9H7+ 1 115.0542 -1.36
116.0492 C8H6N+ 1 116.0495 -2.63
117.057 C8H7N+ 1 117.0573 -2.82
118.0648 C8H8N+ 1 118.0651 -2.59
119.0489 C8H7O+ 1 119.0491 -2.11
119.06 C7H7N2+ 1 119.0604 -3.06
119.0726 C8H9N+ 1 119.073 -3.37
130.0649 C9H8N+ 1 130.0651 -1.81
131.0727 C9H9N+ 1 131.073 -2.29
132.0439 C8H6NO+ 1 132.0444 -3.33
132.0804 C9H10N+ 1 132.0808 -2.62
134.0596 C8H8NO+ 1 134.06 -2.99
143.0299 C7H5F2O+ 1 143.0303 -2.71
143.0364 C9H5NO+ 1 143.0366 -1.22
145.0256 C7H4F3+ 1 145.026 -2.49
146.0597 C9H8NO+ 1 146.06 -2.6
147.0674 C9H9NO+ 1 147.0679 -2.96
148.0753 C9H10NO+ 1 148.0757 -2.3
159.0409 C8H6F3+ 1 159.0416 -4.79
161.0467 C9H7NO2+ 1 161.0471 -2.86
162.0909 C10H12NO+ 1 162.0913 -2.59
163.0361 C7H6F3O+ 2 163.0365 -2.86
173.0317 C7H4F3N2+ 1 173.0321 -2.42
174.0545 C10H8NO2+ 1 174.055 -2.61
175.0624 C10H9NO2+ 1 175.0628 -2.11
178.0861 C10H12NO2+ 1 178.0863 -0.98
186.0521 C9H7F3N+ 1 186.0525 -2.47
206.0807 C11H12NO3+ 1 206.0812 -2.13
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
79.054 1763044.8 4
89.0383 6722503.9 18
90.0461 953298.3 2
91.054 11360689.5 31
101.0195 1782444.9 4
103.0539 1602587.7 4
104.0618 401754.2 1
105.0696 10023436.5 27
109.0646 565557.1 1
115.0541 2017756.3 5
116.0492 96666091.5 269
117.057 15818872.8 44
118.0648 18593123.6 51
119.0489 4619935.5 12
119.06 781028.4 2
119.0726 1462008.1 4
130.0649 9448795.3 26
131.0727 84138772.7 234
132.0439 6974940.8 19
132.0804 37698641.2 105
134.0596 5025436.5 14
143.0299 1211726.2 3
143.0364 978849.2 2
145.0256 85467562.6 238
146.0597 30170935.8 84
147.0674 5839816.9 16
148.0753 2269734.4 6
159.0409 1352300.7 3
161.0467 5612394.3 15
162.0909 1000174.5 2
163.0361 5058264.1 14
173.0317 46923981 130
174.0545 883733.6 2
175.0624 2474280.5 6
178.0861 1806008.8 5
186.0521 358008924 999
206.0807 11065755.6 30
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