ACCESSION: MSBNK-LCSB-LU117502
RECORD_TITLE: Flutolanil; 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 1175
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 9124
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9123
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Flutolanil
CH$NAME: N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₆F₃NO₂
CH$EXACT_MASS: 323.1133
CH$SMILES: CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1
CH$IUPAC: InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)
CH$LINK: CAS 66332-96-5
CH$LINK: CHEBI 81792
CH$LINK: KEGG C18502
CH$LINK: PUBCHEM CID:47898
CH$LINK: INCHIKEY PTCGDEVVHUXTMP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 43579

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 17.455 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 324.1206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23551971.09375
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$SPLASH: splash10-03di-0090000000-b25d0ab5e01f78f5c815
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0389 C5H5+ 2 65.0386 4.84
  111.044 C6H7O2+ 1 111.0441 -0.4
  130.0287 C8H4NO+ 2 130.0287 -0.25
  173.0208 C8H4F3O+ 2 173.0209 -0.24
  242.0611 C14H9FNO2+ 2 242.0612 -0.48
  262.0672 C14H10F2NO2+ 2 262.0674 -0.66
  282.0735 C14H11F3NO2+ 2 282.0736 -0.35
  284.1082 C17H15FNO2+ 1 284.1081 0.17
  304.1143 C17H16F2NO2+ 1 304.1144 -0.24
  324.1206 C17H17F3NO2+ 1 324.1206 0.02
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0389 17932.1 1
  111.044 38348.6 2
  130.0287 19082 1
  173.0208 312824.6 23
  242.0611 3902652.5 291
  262.0672 13361321 999
  282.0735 2450906.2 183
  284.1082 110130.4 8
  304.1143 1139887 85
  324.1206 232090.5 17
//