ACCESSION: MSBNK-UFZ-UF401202
RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 80; 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 80 (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: splash10-00l2-1900000000-77099349fb37dfe71c08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.4
89.0386 C7H5+ 1 89.0386 0.19
90.0464 C7H6+ 1 90.0464 0.12
91.0542 C7H7+ 1 91.0542 0.04
103.0543 C8H7+ 1 103.0542 1.12
105.0699 C8H9+ 1 105.0699 0.46
115.0544 C9H7+ 1 115.0542 1.75
116.0495 C8H6N+ 1 116.0495 0.23
117.0573 C8H7N+ 1 117.0573 -0.25
118.0651 C8H8N+ 1 118.0651 -0.14
119.0492 C8H7O+ 1 119.0491 0.71
119.0603 C7H7N2+ 1 119.0604 -0.85
128.0493 C9H6N+ 1 128.0495 -1.11
130.0651 C9H8N+ 1 130.0651 0.03
131.0729 C9H9N+ 1 131.073 -0.22
132.0444 C8H6NO+ 1 132.0444 0.17
132.0808 C9H10N+ 1 132.0808 -0.13
133.0522 C8H7NO+ 1 133.0522 -0.43
134.0601 C8H8NO+ 1 134.06 0.69
143.0367 C9H5NO+ 1 143.0366 0.65
144.0447 C9H6NO+ 1 144.0444 2.09
145.026 C7H4F3+ 1 145.026 0.11
146.06 C9H8NO+ 1 146.06 0.01
147.0678 C9H9NO+ 1 147.0679 -0.65
148.0753 C9H10NO+ 1 148.0757 -2.74
159.0418 C8H6F3+ 1 159.0416 1.29
161.0471 C9H7NO2+ 1 161.0471 -0.32
173.0322 C7H4F3N2+ 1 173.0321 0.81
186.0526 C9H7F3N+ 1 186.0525 0.54
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
79.0542 14215.1 8
89.0386 248998 142
90.0464 131025.3 75
91.0542 307295.6 176
103.0543 42596.7 24
105.0699 40919.3 23
115.0544 13256.7 7
116.0495 776524.6 444
117.0573 385589.1 220
118.0651 269515.4 154
119.0492 32391.8 18
119.0603 6425.9 3
128.0493 11739.3 6
130.0651 342446.1 196
131.0729 511609 293
132.0444 175850.8 100
132.0808 76207.7 43
133.0522 17181.8 9
134.0601 8633.6 4
143.0367 41937 24
144.0447 5875 3
145.026 1744154.1 999
146.06 146758.5 84
147.0678 30721.7 17
148.0753 11019.1 6
159.0418 24699.9 14
161.0471 55603.7 31
173.0322 144375.2 82
186.0526 169078.6 96
//
