ACCESSION: MSBNK-Eawag-EQ318102
RECORD_TITLE: Trifloxystrobin; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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-c29ea81506c992bd2851
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.0382 C7H5+ 1 89.0386 -4.23
91.054 C7H7+ 1 91.0542 -2.49
103.0539 C8H7+ 1 103.0542 -3.56
105.0696 C8H9+ 1 105.0699 -2.35
116.0492 C8H6N+ 1 116.0495 -2.72
117.057 C8H7N+ 1 117.0573 -2.65
118.0648 C8H8N+ 1 118.0651 -2.5
119.0489 C8H7O+ 1 119.0491 -2.45
119.0726 C8H9N+ 1 119.073 -2.95
130.0649 C9H8N+ 1 130.0651 -1.74
131.0726 C9H9N+ 1 131.073 -2.37
132.044 C8H6NO+ 1 132.0444 -2.58
132.0804 C9H10N+ 1 132.0808 -2.54
134.0595 C8H8NO+ 1 134.06 -3.73
145.0255 C7H4F3+ 1 145.026 -3.52
146.0596 C9H8NO+ 1 146.06 -2.74
147.0676 C9H9NO+ 1 147.0679 -1.94
148.0754 C9H10NO+ 1 148.0757 -1.69
161.0465 C9H7NO2+ 1 161.0471 -4.1
162.0909 C10H12NO+ 1 162.0913 -2.78
173.0317 C7H4F3N2+ 1 173.0321 -2.6
174.0544 C10H8NO2+ 1 174.055 -3.07
175.0623 C10H9NO2+ 1 175.0628 -2.51
178.0858 C10H12NO2+ 1 178.0863 -2.67
186.052 C9H7F3N+ 1 186.0525 -2.58
200.0678 C10H9F3N+ 1 200.0682 -1.95
206.0807 C11H12NO3+ 1 206.0812 -2.13
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
89.0382 1372720 2
91.054 2515113.6 5
103.0539 840664.6 1
105.0696 8904642.9 19
116.0492 90094941 196
117.057 3980075.4 8
118.0648 7520297.3 16
119.0489 2517598.3 5
119.0726 2351335.2 5
130.0649 2246926.6 4
131.0726 64080740.4 139
132.044 2623144.5 5
132.0804 49946972 108
134.0595 3834382 8
145.0255 10754131.1 23
146.0596 22818922.1 49
147.0676 3393815.2 7
148.0754 1844787.6 4
161.0465 1686209.6 3
162.0909 8127685.6 17
173.0317 6542430.5 14
174.0544 1038640.6 2
175.0623 3107939.5 6
178.0858 2065497 4
186.052 458159554.5 999
200.0678 758617.7 1
206.0807 71678895.5 156
//
