ACCESSION: MSBNK-UFZ-UF401201
RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4012
CH$NAME: Trifloxystrobin
CH$NAME: (2E)-2-Methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate-methyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H19F3N2O4
CH$EXACT_MASS: 408.1297
CH$SMILES: CO\N=C(\C(=O)OC)C1=CC=CC=C1CO\N=C(/C)C1=CC(=CC=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+
CH$LINK: CAS
141517-21-7
CH$LINK: CHEBI
81833
CH$LINK: KEGG
C18562
CH$LINK: PUBCHEM
CID:11664966
CH$LINK: INCHIKEY
ONCZDRURRATYFI-TVJDWZFNSA-N
CH$LINK: CHEMSPIDER
9839700
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.689 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 409.1365
MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-00lj-0900000000-24b00bc0c50374338ed7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 0.86
89.0386 C7H5+ 1 89.0386 0.62
90.0467 C7H6+ 1 90.0464 3.59
91.0542 C7H7+ 1 91.0542 0.04
103.0543 C8H7+ 1 103.0542 0.3
105.0699 C8H9+ 1 105.0699 0.09
115.0541 C9H7+ 1 115.0542 -1.23
116.0495 C8H6N+ 1 116.0495 -0.03
117.0573 C8H7N+ 1 117.0573 -0.25
118.0651 C8H8N+ 1 118.0651 -0.21
119.0491 C8H7O+ 1 119.0491 -0.12
119.0604 C7H7N2+ 1 119.0604 -0.02
128.0498 C9H6N+ 1 128.0495 2.46
130.0652 C9H8N+ 1 130.0651 0.27
131.0729 C9H9N+ 1 131.073 -0.22
132.0443 C8H6NO+ 1 132.0444 -0.41
132.0807 C9H10N+ 1 132.0808 -0.24
133.0522 C8H7NO+ 1 133.0522 -0.43
134.0601 C8H8NO+ 1 134.06 0.8
143.0367 C9H5NO+ 1 143.0366 0.97
144.0444 C9H6NO+ 1 144.0444 -0.13
145.0259 C7H4F3+ 1 145.026 -0.1
146.06 C9H8NO+ 1 146.06 -0.09
147.0679 C9H9NO+ 1 147.0679 0.08
148.0758 C9H10NO+ 1 148.0757 0.46
159.0415 C8H6F3+ 1 159.0416 -0.63
161.0472 C9H7NO2+ 1 161.0471 0.44
173.0322 C7H4F3N2+ 1 173.0321 0.55
174.055 C10H8NO2+ 1 174.055 0.48
175.063 C10H9NO2+ 1 175.0628 0.97
178.0861 C10H12NO2+ 1 178.0863 -0.93
186.0525 C9H7F3N+ 1 186.0525 0.13
188.0968 C5H14F2N2O3+ 1 188.0967 0.69
188.1092 C6H16F2NO3+ 1 188.1093 -0.38
206.0813 C11H12NO3+ 2 206.0812 0.67
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
79.0543 5488.1 5
89.0386 15496.6 15
90.0467 5434.8 5
91.0542 115328.1 112
103.0543 17466.1 17
105.0699 65150.3 63
115.0541 8821.7 8
116.0495 622324.3 608
117.0573 153618 150
118.0651 159562 155
119.0491 40139.7 39
119.0604 6493.4 6
128.0498 6772.5 6
130.0652 75600.5 73
131.0729 618505.9 604
132.0443 115460.1 112
132.0807 191290 186
133.0522 9199.9 8
134.0601 8567.9 8
143.0367 54474.1 53
144.0444 6893 6
145.0259 440827.8 430
146.06 332758.5 325
147.0679 109124 106
148.0758 14685.4 14
159.0415 15014.2 14
161.0472 69519.5 67
173.0322 245384.7 239
174.055 11496 11
175.063 22554.4 22
178.0861 15590 15
186.0525 1021939.8 999
188.0968 9941.5 9
188.1092 5644.8 5
206.0813 91900.9 89
//
