ACCESSION: MSBNK-LCSB-LU117555
RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 75; 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 4226
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4222
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 26085116.89844
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$SPLASH: splash10-0002-1900000000-881c105a9a122c4469a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -1.54
  68.9958 CF3- 1 68.9958 0.19
  75.0241 C6H3- 2 75.024 0.9
  85.0085 C7H- 2 85.0084 1.18
  91.0189 C6H3O- 2 91.0189 -0.02
  105.0146 C7H2F- 2 105.0146 0.11
  118.0302 C7H4NO- 2 118.0298 3.13
  120.0253 C7H3FN- 2 120.0255 -1.43
  125.0209 C7H3F2- 2 125.0208 0.16
  134.0248 C7H4NO2- 1 134.0248 0.66
  145.0272 C7H4F3- 1 145.0271 0.75
  146.0248 C8H4NO2- 1 146.0248 0.46
  148.0203 C8H3FNO- 3 148.0204 -0.62
  164.0506 C12H6N- 3 164.0506 0.16
  189.0171 C8H4F3O2- 3 189.0169 1.04
  192.0458 C13H6NO- 2 192.0455 1.67
  210.0363 C13H5FNO- 3 210.0361 1.22
  212.0521 C13H7FNO- 3 212.0517 1.68
  220.0404 C14H6NO2- 2 220.0404 0.18
  240.0471 C14H7FNO2- 2 240.0466 2.1
  258.0379 C14H6F2NO2- 2 258.0372 2.69
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0345 4553.9 1
  68.9958 809387.4 208
  75.0241 8845.3 2
  85.0085 5694.6 1
  91.0189 37413.5 9
  105.0146 88915.3 22
  118.0302 6001.5 1
  120.0253 7927.4 2
  125.0209 115388.2 29
  134.0248 693546.8 178
  145.0272 3880661.8 999
  146.0248 21497.2 5
  148.0203 7361.3 1
  164.0506 25945.1 6
  189.0171 165949.3 42
  192.0458 39061.7 10
  210.0363 19767.9 5
  212.0521 36608.4 9
  220.0404 51353.7 13
  240.0471 32038 8
  258.0379 10572.4 2
//