ACCESSION: MSBNK-LCSB-LU111202
RECORD_TITLE: Trifloxystrobin; LC-ESI-QFT; MS2; CE: 30; 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 9929
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9928
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 24251280
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$SPLASH: splash10-000i-0910000000-4158ec2de7259d202d23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 2 79.0542 -0.44
  89.0384 C7H5+ 1 89.0386 -2.26
  91.0542 C7H7+ 2 91.0542 -0.16
  103.0541 C8H7+ 2 103.0542 -1.45
  105.0698 C8H9+ 2 105.0699 -0.33
  109.0648 C7H9O+ 2 109.0648 0.41
  115.0543 C9H7+ 2 115.0542 0.26
  116.0494 C8H6N+ 3 116.0495 -0.34
  117.0572 C8H7N+ 3 117.0573 -1.08
  118.0651 C8H8N+ 3 118.0651 -0.58
  119.0491 C8H7O+ 2 119.0491 -0.11
  119.0727 C8H9N+ 3 119.073 -1.7
  130.0651 C9H8N+ 3 130.0651 -0.08
  131.0729 C9H9N+ 3 131.073 -0.06
  132.0444 C8H6NO+ 2 132.0444 -0.2
  132.0807 C9H10N+ 3 132.0808 -0.38
  133.0521 C8H7NO+ 2 133.0522 -1.1
  134.06 C8H8NO+ 2 134.06 -0.5
  145.0257 C7H4F3+ 2 145.026 -1.67
  146.06 C9H8NO+ 2 146.06 -0.34
  147.0678 C9H9NO+ 2 147.0679 -0.52
  148.0756 C9H10NO+ 2 148.0757 -0.29
  149.047 C8H7NO2+ 2 149.0471 -0.61
  161.0471 C9H7NO2+ 3 161.0471 -0.05
  162.0913 C10H12NO+ 3 162.0913 -0.46
  163.0364 C7H6F3O+ 2 163.0365 -0.8
  173.0322 C7H4F3N2+ 2 173.0321 0.54
  174.0551 C10H8NO2+ 4 174.055 0.78
  175.0628 C10H9NO2+ 4 175.0628 -0.07
  178.0863 C10H12NO2+ 4 178.0863 0.49
  186.0525 C9H7F3N+ 3 186.0525 -0.19
  200.0682 C10H9F3N+ 3 200.0682 0.15
  206.0811 C11H12NO3+ 4 206.0812 -0.19
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  79.0542 9622.7 1
  89.0384 22125 2
  91.0542 53418.5 6
  103.0541 13500.6 1
  105.0698 168558.9 19
  109.0648 11833.8 1
  115.0543 8821 1
  116.0494 1561915.8 178
  117.0572 79382.8 9
  118.0651 133169.3 15
  119.0491 55197 6
  119.0727 43535.6 4
  130.0651 54333.9 6
  131.0729 1189807.5 136
  132.0444 76961.6 8
  132.0807 1007215.1 115
  133.0521 12882.6 1
  134.06 387607.3 44
  145.0257 139195.3 15
  146.06 791140.1 90
  147.0678 96352 11
  148.0756 105037.5 12
  149.047 13445.9 1
  161.0471 57681.5 6
  162.0913 135647 15
  163.0364 18503.8 2
  173.0322 100659.5 11
  174.0551 32642.4 3
  175.0628 126886.4 14
  178.0863 78498.4 8
  186.0525 8738828 999
  200.0682 11926.1 1
  206.0811 2266498.5 259
//