ACCESSION: MSBNK-LCSB-LU111205
RECORD_TITLE: Trifloxystrobin; LC-ESI-QFT; MS2; CE: 75; 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 9876
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9874
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 21400921.75
MS$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$SPLASH: splash10-0002-1900000000-d4694cb31f346eb87751
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.39
55.0178 C3H3O+ 1 55.0178 -0.09
63.0228 C5H3+ 1 63.0229 -1.45
65.0385 C5H5+ 1 65.0386 -0.44
66.0464 C5H6+ 1 66.0464 -0.38
68.0256 C4H4O+ 1 68.0257 -1.26
71.0291 C4H4F+ 1 71.0292 -1.27
75.004 C3HF2+ 1 75.0041 -0.69
75.0229 C6H3+ 1 75.0229 -0.38
77.0385 C6H5+ 1 77.0386 -0.39
78.0464 C6H6+ 2 78.0464 -0.1
79.0542 C6H7+ 2 79.0542 0.04
81.0335 C5H5O+ 2 81.0335 -0.11
89.0386 C7H5+ 2 89.0386 -0.11
90.0339 C6H4N+ 2 90.0338 0.96
90.0464 C7H6+ 2 90.0464 -0.09
91.0418 C6H5N+ 2 91.0417 1.3
91.0542 C7H7+ 2 91.0542 0.01
92.0257 C6H4O+ 2 92.0257 0.12
92.0621 C7H8+ 2 92.0621 0.03
94.0412 C6H6O+ 2 94.0413 -1.3
95.0103 C3H2F3+ 1 95.0103 0.39
95.0291 C6H4F+ 2 95.0292 -0.4
95.0492 C6H7O+ 2 95.0491 0.43
99.024 C5H4FO+ 3 99.0241 -0.79
101.0196 C5H3F2+ 2 101.0197 -1.33
103.0542 C8H7+ 2 103.0542 0.03
104.0494 C7H6N+ 3 104.0495 -0.64
104.062 C8H8+ 2 104.0621 -0.44
105.0335 C7H5O+ 2 105.0335 0.55
105.0447 C6H5N2+ 3 105.0447 -0.06
105.0573 C7H7N+ 3 105.0573 -0.23
105.0699 C8H9+ 2 105.0699 0.18
109.0449 C7H6F+ 2 109.0448 0.88
109.0648 C7H9O+ 2 109.0648 0.48
113.0397 C6H6FO+ 3 113.0397 -0.14
114.0339 C8H4N+ 3 114.0338 0.45
115.0351 C6H5F2+ 2 115.0354 -2.34
115.0417 C8H5N+ 3 115.0417 0.42
115.0542 C9H7+ 2 115.0542 -0.07
116.0495 C8H6N+ 3 116.0495 0.05
117.0573 C8H7N+ 3 117.0573 -0.17
118.0413 C8H6O+ 2 118.0413 -0.15
118.0651 C8H8N+ 3 118.0651 -0.33
119.0104 C5H2F3+ 2 119.0103 0.69
119.0491 C8H7O+ 2 119.0491 -0.05
119.0605 C7H7N2+ 3 119.0604 0.76
123.0353 C6H4FN2+ 3 123.0353 -0.34
125.0197 C7H3F2+ 2 125.0197 -0.04
128.0494 C9H6N+ 3 128.0495 -0.24
130.0652 C9H8N+ 3 130.0651 0.39
131.073 C9H9N+ 3 131.073 0.06
132.0444 C8H6NO+ 2 132.0444 -0.2
132.0807 C9H10N+ 3 132.0808 -0.27
133.0522 C8H7NO+ 2 133.0522 0.16
134.06 C8H8NO+ 2 134.06 -0.5
143.0303 C7H5F2O+ 3 143.0303 -0.01
143.0366 C9H5NO+ 2 143.0366 0.55
144.0442 C9H6NO+ 2 144.0444 -1.13
145.0259 C7H4F3+ 2 145.026 -0.3
146.0599 C9H8NO+ 2 146.06 -0.65
147.0679 C9H9NO+ 2 147.0679 0.11
148.0757 C9H10NO+ 2 148.0757 -0.18
159.0416 C8H6F3+ 2 159.0416 -0.37
161.0472 C9H7NO2+ 3 161.0471 0.14
163.0365 C7H6F3O+ 2 163.0365 -0.23
166.046 C9H6F2N+ 4 166.0463 -1.82
171.0365 C7H5F2N2O+ 3 171.0364 0.44
173.0321 C7H4F3N2+ 2 173.0321 -0.08
186.0526 C9H7F3N+ 3 186.0525 0.31
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
53.0387 18396.4 2
55.0178 7591.4 1
63.0228 44175 6
65.0385 86381.4 12
66.0464 83480.4 12
68.0256 9399.5 1
71.0291 25044.5 3
75.004 13970.4 2
75.0229 44288.7 6
77.0385 7801.1 1
78.0464 29475.3 4
79.0542 67798.5 10
81.0335 13089.6 1
89.0386 827429.9 124
90.0339 22350.1 3
90.0464 189836 28
91.0418 48787.9 7
91.0542 756620.8 113
92.0257 8604.9 1
92.0621 8897.6 1
94.0412 13802.7 2
95.0103 11324.6 1
95.0291 22873.5 3
95.0492 67738.7 10
99.024 7967.5 1
101.0196 20698.9 3
103.0542 92010.3 13
104.0494 58757.3 8
104.062 62466 9
105.0335 18398.3 2
105.0447 25919.9 3
105.0573 13560.9 2
105.0699 76971.9 11
109.0449 22129.5 3
109.0648 35986.7 5
113.0397 162988.6 24
114.0339 8637.6 1
115.0351 8078.1 1
115.0417 78734.5 11
115.0542 30841.6 4
116.0495 1113787.8 166
117.0573 666349.6 99
118.0413 32476.6 4
118.0651 492451.5 73
119.0104 14136.6 2
119.0491 88185.1 13
119.0605 16772.2 2
123.0353 195315.4 29
125.0197 137364 20
128.0494 26318.5 3
130.0652 707013.4 105
131.073 792222.2 118
132.0444 335003.1 50
132.0807 110827.3 16
133.0522 47155.6 7
134.06 178653.5 26
143.0303 40626.2 6
143.0366 15567 2
144.0442 15445.7 2
145.0259 6665857 999
146.0599 227151.6 34
147.0679 49691.4 7
148.0757 70332.8 10
159.0416 15311.9 2
161.0472 148572 22
163.0365 68513.9 10
166.046 7836 1
171.0365 8011.9 1
173.0321 384162.3 57
186.0526 441238.5 66
//
