ACCESSION: MSBNK-LCSB-LU111206
RECORD_TITLE: Trifloxystrobin; LC-ESI-QFT; MS2; CE: 90; 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 9856
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9854
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 31211232.5
MS$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$SPLASH: splash10-0002-2900000000-f8608697f0ea92fad5fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.04
51.023 C4H3+ 1 51.0229 1.46
53.0386 C4H5+ 1 53.0386 0.32
55.0179 C3H3O+ 1 55.0178 0.61
57.0135 C3H2F+ 1 57.0135 0.3
62.015 C5H2+ 1 62.0151 -1.14
63.0229 C5H3+ 1 63.0229 -0.23
65.0386 C5H5+ 1 65.0386 -0.08
66.0464 C5H6+ 1 66.0464 -0.27
68.0256 C4H4O+ 1 68.0257 -1.26
71.0291 C4H4F+ 1 71.0292 -0.84
75.004 C3HF2+ 1 75.0041 -0.59
75.0229 C6H3+ 1 75.0229 -0.07
77.0386 C6H5+ 1 77.0386 -0.29
78.0464 C6H6+ 2 78.0464 0.19
79.0178 C5H3O+ 2 79.0178 -0.43
79.0542 C6H7+ 2 79.0542 -0.15
81.0335 C5H5O+ 2 81.0335 0.08
89.0386 C7H5+ 2 89.0386 0.14
90.0338 C6H4N+ 2 90.0338 0.19
90.0464 C7H6+ 2 90.0464 0.5
91.0417 C6H5N+ 2 91.0417 0.46
91.0543 C7H7+ 2 91.0542 0.35
92.0257 C6H4O+ 2 92.0257 -0.13
92.0622 C7H8+ 2 92.0621 1.94
94.0414 C6H6O+ 2 94.0413 1.05
95.0104 C3H2F3+ 1 95.0103 0.47
95.0291 C6H4F+ 2 95.0292 -0.64
95.0492 C6H7O+ 2 95.0491 0.35
99.004 C5HF2+ 2 99.0041 -0.97
99.0242 C5H4FO+ 3 99.0241 1.44
101.0198 C5H3F2+ 2 101.0197 0.7
103.0543 C8H7+ 2 103.0542 0.33
104.0495 C7H6N+ 3 104.0495 0.17
104.0621 C8H8+ 2 104.0621 0.07
105.0335 C7H5O+ 2 105.0335 0.48
105.0447 C6H5N2+ 3 105.0447 -0.06
105.0573 C7H7N+ 3 105.0573 -0.23
105.07 C8H9+ 2 105.0699 1.2
107.049 C7H7O+ 2 107.0491 -1.16
109.0449 C7H6F+ 2 109.0448 1.3
109.0648 C7H9O+ 2 109.0648 0.27
113.0397 C6H6FO+ 3 113.0397 0.13
114.0339 C8H4N+ 3 114.0338 0.98
115.0356 C6H5F2+ 2 115.0354 1.51
115.0417 C8H5N+ 3 115.0417 0.68
115.0544 C9H7+ 2 115.0542 1.12
116.0495 C8H6N+ 3 116.0495 0.25
117.0573 C8H7N+ 3 117.0573 0.09
118.0413 C8H6O+ 2 118.0413 0.11
118.0651 C8H8N+ 3 118.0651 -0.13
119.0104 C5H2F3+ 2 119.0103 0.37
119.0491 C8H7O+ 2 119.0491 0.02
119.0604 C7H7N2+ 3 119.0604 0.25
122.0363 C7H6O2+ 2 122.0362 0.61
123.0353 C6H4FN2+ 3 123.0353 -0.03
125.0198 C7H3F2+ 2 125.0197 0.21
128.0495 C9H6N+ 3 128.0495 0.36
130.0652 C9H8N+ 3 130.0651 0.51
131.073 C9H9N+ 3 131.073 0.29
132.0444 C8H6NO+ 2 132.0444 -0.09
132.0808 C9H10N+ 3 132.0808 0.19
133.0523 C8H7NO+ 2 133.0522 0.85
134.06 C8H8NO+ 2 134.06 -0.27
143.0304 C7H5F2O+ 3 143.0303 0.95
143.0364 C9H5NO+ 2 143.0366 -1.48
144.0443 C9H6NO+ 2 144.0444 -0.91
145.026 C7H4F3+ 2 145.026 0.02
146.0599 C9H8NO+ 2 146.06 -0.96
147.0679 C9H9NO+ 2 147.0679 0.11
148.0756 C9H10NO+ 2 148.0757 -0.49
159.0417 C8H6F3+ 3 159.0416 0.78
161.0472 C9H7NO2+ 3 161.0471 0.52
163.0364 C7H6F3O+ 2 163.0365 -0.98
171.0366 C7H5F2N2O+ 3 171.0364 0.71
173.0322 C7H4F3N2+ 2 173.0321 0.37
186.0526 C9H7F3N+ 3 186.0525 0.47
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
50.0152 11194.4 1
51.023 10500.6 1
53.0386 49221 7
55.0179 7162.3 1
57.0135 30245.1 4
62.015 9183.8 1
63.0229 124113.1 19
65.0386 256920.2 39
66.0464 120498.2 18
68.0256 11585 1
71.0291 95285.5 14
75.004 78994.9 12
75.0229 228849.2 35
77.0386 28958.8 4
78.0464 72005.8 11
79.0178 31236.4 4
79.0542 71282.5 10
81.0335 9288.1 1
89.0386 1519031 233
90.0338 52111.2 8
90.0464 415985.7 63
91.0417 63984.3 9
91.0543 910487.2 139
92.0257 7489.2 1
92.0622 7264.8 1
94.0414 19711.8 3
95.0104 55110.6 8
95.0291 112901.2 17
95.0492 136467.8 20
99.004 30704.9 4
99.0242 11767.8 1
101.0198 12942.9 1
103.0543 174925.8 26
104.0495 132703 20
104.0621 68591.1 10
105.0335 30228.2 4
105.0447 57852.8 8
105.0573 11183.3 1
105.07 45204.6 6
107.049 10607 1
109.0449 33852.6 5
109.0648 25659.9 3
113.0397 547565.4 84
114.0339 25868 3
115.0356 21102.7 3
115.0417 191935.2 29
115.0544 33690.5 5
116.0495 1101406 169
117.0573 672182.9 103
118.0413 46900.2 7
118.0651 507155.3 77
119.0104 59919.1 9
119.0491 54360 8
119.0604 11661.3 1
122.0363 14551.9 2
123.0353 665659.5 102
125.0198 490788.6 75
128.0495 25358.6 3
130.0652 861886.2 132
131.073 435657.4 66
132.0444 286270 43
132.0808 38323.4 5
133.0523 38995 5
134.06 130782.2 20
143.0304 36437.7 5
143.0364 7982.1 1
144.0443 6758.3 1
145.026 6503089 999
146.0599 110109 16
147.0679 11402.1 1
148.0756 73509.5 11
159.0417 8544 1
161.0472 59815 9
163.0364 16435.4 2
171.0366 24904.1 3
173.0322 97911.3 15
186.0526 68683.4 10
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