ACCESSION: MSBNK-LCSB-LU111204
RECORD_TITLE: Trifloxystrobin; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1112
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9867
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9866
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Trifloxystrobin
CH$NAME: methyl 2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H19F3N2O4
CH$EXACT_MASS: 408.1297
CH$SMILES: CON=C(C(=O)OC)C1=CC=CC=C1CON=C(C)C1=CC(=CC=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3
CH$LINK: CAS
141517-21-7
CH$LINK: PUBCHEM
CID:213016
CH$LINK: INCHIKEY
ONCZDRURRATYFI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
184716
AC$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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.993 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27278597.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0002-0900000000-caec75ece634b2e28b0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.89
63.0229 C5H3+ 1 63.0229 -0.3
65.0385 C5H5+ 1 65.0386 -0.79
66.0464 C5H6+ 1 66.0464 -0.5
71.0291 C4H4F+ 1 71.0292 -0.84
75.0228 C6H3+ 1 75.0229 -1.39
78.0463 C6H6+ 1 78.0464 -0.68
79.0542 C6H7+ 2 79.0542 0.04
89.0386 C7H5+ 2 89.0386 -0.11
90.0464 C7H6+ 2 90.0464 -0.01
91.0542 C7H7+ 2 91.0542 0.18
92.0622 C7H8+ 2 92.0621 2.02
94.0413 C6H6O+ 2 94.0413 -0.16
95.029 C6H4F+ 2 95.0292 -1.53
95.0491 C6H7O+ 2 95.0491 -0.37
99.0241 C5H4FO+ 3 99.0241 0.52
101.0197 C5H3F2+ 2 101.0197 -0.2
103.0542 C8H7+ 2 103.0542 -0.12
104.0495 C7H6N+ 3 104.0495 0.17
104.0621 C8H8+ 2 104.0621 0.66
105.0336 C7H5O+ 2 105.0335 0.84
105.0447 C6H5N2+ 3 105.0447 0.09
105.0574 C7H7N+ 2 105.0573 0.5
105.0699 C8H9+ 2 105.0699 0.33
107.0492 C7H7O+ 2 107.0491 0.41
109.0448 C7H6F+ 2 109.0448 0.39
109.0647 C7H9O+ 2 109.0648 -0.85
113.0398 C6H6FO+ 3 113.0397 0.67
115.0418 C8H5N+ 3 115.0417 0.95
115.0543 C9H7+ 2 115.0542 0.59
116.0495 C8H6N+ 3 116.0495 0.12
117.0573 C8H7N+ 3 117.0573 -0.11
118.0413 C8H6O+ 2 118.0413 -0.21
118.0651 C8H8N+ 3 118.0651 -0.33
119.0492 C8H7O+ 2 119.0491 0.14
119.0601 C7H7N2+ 3 119.0604 -2.12
119.073 C8H9N+ 3 119.073 0.29
121.0262 C5H4F3+ 2 121.026 1.56
121.0647 C8H9O+ 2 121.0648 -0.87
123.0353 C6H4FN2+ 3 123.0353 -0.09
125.0196 C7H3F2+ 2 125.0197 -1.2
128.0494 C9H6N+ 3 128.0495 -0.48
130.0652 C9H8N+ 3 130.0651 0.39
131.073 C9H9N+ 3 131.073 0.17
132.0444 C8H6NO+ 2 132.0444 0.03
132.0807 C9H10N+ 3 132.0808 -0.5
133.0523 C8H7NO+ 2 133.0522 0.39
134.06 C8H8NO+ 2 134.06 -0.16
143.0303 C7H5F2O+ 3 143.0303 0.31
143.0367 C9H5NO+ 2 143.0366 0.77
144.0443 C9H6NO+ 2 144.0444 -0.38
145.0259 C7H4F3+ 2 145.026 -0.09
146.06 C9H8NO+ 2 146.06 -0.34
147.0678 C9H9NO+ 2 147.0679 -0.21
148.0756 C9H10NO+ 2 148.0757 -0.29
149.0471 C8H7NO2+ 2 149.0471 -0.1
159.042 C8H6F3+ 3 159.0416 2.22
161.0472 C9H7NO2+ 3 161.0471 0.24
163.0365 C7H6F3O+ 2 163.0365 -0.14
166.0464 C9H6F2N+ 3 166.0463 0.93
173.0321 C7H4F3N2+ 2 173.0321 0.1
174.055 C10H8NO2+ 4 174.055 0.35
175.0631 C10H9NO2+ 3 175.0628 1.84
178.0862 C10H12NO2+ 4 178.0863 -0.45
186.0525 C9H7F3N+ 3 186.0525 0.14
191.058 C10H9NO3+ 4 191.0577 1.71
206.0806 C11H12NO3+ 4 206.0812 -2.71
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
53.0386 9488.7 1
63.0229 17966.5 2
65.0385 34712.3 5
66.0464 37571.2 6
71.0291 20246.5 3
75.0228 9299.2 1
78.0463 10908 1
79.0542 59333.7 9
89.0386 439647.7 72
90.0464 82344.9 13
91.0542 695253.4 115
92.0622 7084.3 1
94.0413 9212.2 1
95.029 7148.8 1
95.0491 35027.9 5
99.0241 13156.5 2
101.0197 69040.5 11
103.0542 102054.8 16
104.0495 24536.7 4
104.0621 40229.8 6
105.0336 16341.5 2
105.0447 12850.5 2
105.0574 15518.9 2
105.0699 154149 25
107.0492 7965.7 1
109.0448 17530.1 2
109.0647 45445.6 7
113.0398 29698.4 4
115.0418 21605.6 3
115.0543 45059.4 7
116.0495 1734461 287
117.0573 754562.4 125
118.0413 39832.5 6
118.0651 590420.1 97
119.0492 149263.5 24
119.0601 26010.3 4
119.073 15362 2
121.0262 16241.2 2
121.0647 9580.6 1
123.0353 35463.3 5
125.0196 26016.6 4
128.0494 34430.8 5
130.0652 555356.7 92
131.073 1576479.9 261
132.0444 433281.3 71
132.0807 349025.8 57
133.0523 49232.9 8
134.06 308161.2 51
143.0303 92344.2 15
143.0367 26598.4 4
144.0443 21357.1 3
145.0259 6025822.5 999
146.06 625219.3 103
147.0678 182726 30
148.0756 99857.4 16
149.0471 48445.1 8
159.042 28916.1 4
161.0472 351902.3 58
163.0365 219526.6 36
166.0464 10258.9 1
173.0321 1146584.5 190
174.055 14356.6 2
175.0631 24353.4 4
178.0862 17301.4 2
186.0525 2839040.2 470
191.058 6373.2 1
206.0806 27465.2 4
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