ACCESSION: MSBNK-LCSB-LU117552
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_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4271
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4268
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 NEGATIVE
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 17.426 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 456.1333
MS$FOCUSED_ION: PRECURSOR_M/Z 322.106
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22256899.70215
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$SPLASH: splash10-0002-0900000000-695adc951990cf9b29df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0344 C3H5O- 1 57.0346 -3.02
  68.9957 CF3- 1 68.9958 -0.69
  92.0505 C6H6N- 2 92.0506 -0.99
  118.0299 C7H4NO- 2 118.0298 0.16
  134.0247 C7H4NO2- 1 134.0248 -0.71
  145.0269 C7H4F3- 1 145.0271 -0.94
  176.0716 C10H10NO2- 2 176.0717 -0.38
  189.0168 C8H4F3O2- 3 189.0169 -0.5
  212.0516 C13H7FNO- 3 212.0517 -0.34
  238.0507 C12H7F3NO- 2 238.0485 9.28
  240.0466 C14H7FNO2- 2 240.0466 -0.32
  260.0528 C14H8F2NO2- 2 260.0529 -0.35
  279.0513 C14H8F3NO2- 2 279.0513 0.06
  280.0588 C14H9F3NO2- 2 280.0591 -0.96
  302.0995 C17H14F2NO2- 1 302.0998 -1.07
  322.106 C17H15F3NO2- 1 322.106 -0.21
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0344 18199.4 1
  68.9957 31306.7 2
  92.0505 40820.3 3
  118.0299 12977.6 1
  134.0247 565107.7 44
  145.0269 12553624 999
  176.0716 83781 6
  189.0168 544013.2 43
  212.0516 22609.4 1
  238.0507 18608.2 1
  240.0466 528914.8 42
  260.0528 420449.9 33
  279.0513 76716.1 6
  280.0588 37236.6 2
  302.0995 43665.9 3
  322.106 1048429.6 83
//