ACCESSION: MSBNK-Eawag-EQ318104
RECORD_TITLE: Trifloxystrobin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-000b-0900000000-fdce392e4e0c613ee669
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -1.37
65.0385 C5H5+ 1 65.0386 -1.64
66.0463 C5H6+ 1 66.0464 -1.08
74.0149 C6H2+ 1 74.0151 -3.13
75.0226 C6H3+ 1 75.0229 -4.22
77.0384 C6H5+ 1 77.0386 -2.16
78.0462 C6H6+ 1 78.0464 -2.07
79.054 C6H7+ 1 79.0542 -2.49
89.0383 C7H5+ 1 89.0386 -2.66
90.0462 C7H6+ 1 90.0464 -2.46
91.054 C7H7+ 1 91.0542 -2.82
95.0286 CH3F2N3+ 1 95.029 -3.74
95.0489 C6H7O+ 1 95.0491 -2.43
101.0195 C5H3F2+ 1 101.0197 -2.31
103.0539 C8H7+ 1 103.0542 -2.78
104.0493 C7H6N+ 1 104.0495 -1.69
104.0618 C8H8+ 1 104.0621 -2.42
105.0445 C6H5N2+ 1 105.0447 -2.04
105.0697 C8H9+ 1 105.0699 -2.06
109.0446 C7H6F+ 1 109.0448 -1.97
109.0645 C7H9O+ 1 109.0648 -2.3
113.0395 C6H6FO+ 1 113.0397 -1.94
115.0413 C8H5N+ 1 115.0417 -3.13
115.0539 C9H7+ 1 115.0542 -2.93
116.0492 C8H6N+ 1 116.0495 -2.46
117.057 C8H7N+ 1 117.0573 -2.82
118.0648 C8H8N+ 1 118.0651 -2.76
119.0489 C8H7O+ 1 119.0491 -2.28
119.0601 C7H7N2+ 1 119.0604 -2.39
119.0726 C8H9N+ 1 119.073 -3.37
121.0259 C5H4F3+ 1 121.026 -0.09
123.035 C6H4FN2+ 1 123.0353 -2.46
125.0196 C7H3F2+ 1 125.0197 -0.66
128.049 C9H6N+ 1 128.0495 -3.64
130.0649 C9H8N+ 1 130.0651 -2.12
131.0726 C9H9N+ 1 131.073 -2.37
132.044 C8H6NO+ 1 132.0444 -2.58
132.0804 C9H10N+ 1 132.0808 -2.54
133.0516 C8H7NO+ 1 133.0522 -4.47
134.0597 C8H8NO+ 1 134.06 -2.31
143.03 C7H5F2O+ 1 143.0303 -2.01
144.044 C9H6NO+ 1 144.0444 -2.71
145.0256 C7H4F3+ 1 145.026 -2.42
146.0596 C9H8NO+ 1 146.06 -3.01
147.0675 C9H9NO+ 1 147.0679 -2.62
148.0753 C9H10NO+ 1 148.0757 -2.57
159.0412 C8H6F3+ 1 159.0416 -2.52
161.0467 C9H7NO2+ 1 161.0471 -2.86
163.036 C7H6F3O+ 2 163.0365 -2.92
173.0317 C7H4F3N2+ 1 173.0321 -2.48
178.0856 C10H12NO2+ 1 178.0863 -3.62
186.0521 C9H7F3N+ 1 186.0525 -2.37
206.0808 C11H12NO3+ 1 206.0812 -1.6
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
63.0228 899693.5 3
65.0385 1367193 5
66.0463 285991.1 1
74.0149 281667.8 1
75.0226 379416.8 1
77.0384 820432.6 3
78.0462 318891.9 1
79.054 2328883.4 10
89.0383 15810007.3 68
90.0462 4229109.1 18
91.054 18695698.5 81
95.0286 314897.4 1
95.0489 1063750.9 4
101.0195 1607426 6
103.0539 3361812 14
104.0493 368759.9 1
104.0618 1863237 8
105.0445 816308.2 3
105.0697 6388182.6 27
109.0446 921254.3 4
109.0645 874127.5 3
113.0395 758088.6 3
115.0413 404196 1
115.0539 2058614.1 8
116.0492 73974632.1 322
117.057 22042262 95
118.0648 22147653.8 96
119.0489 4886511.6 21
119.0601 418845.5 1
119.0726 375577.3 1
121.0259 242412.1 1
123.035 1789161.8 7
125.0196 1770692.5 7
128.049 861108.5 3
130.0649 19015316.4 82
131.0726 62167013.5 270
132.044 6577161.6 28
132.0804 15193827.5 66
133.0516 781502.5 3
134.0597 3264017.2 14
143.03 1378157.6 5
144.044 275297.3 1
145.0256 229490686.8 999
146.0596 13841869.6 60
147.0675 3313985.8 14
148.0753 792980.9 3
159.0412 1031944.9 4
161.0467 4906355.3 21
163.036 6393367.9 27
173.0317 48874847.7 212
178.0856 320023.3 1
186.0521 117440732.7 511
206.0808 397149.4 1
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