ACCESSION: MSBNK-LCSB-LU117556
RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 90; 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 4249
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4247
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 27346779.0752
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$SPLASH: splash10-014j-7900000000-bc2f8edfe1ef18b93b7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9958 CF3- 1 68.9958 0.41
  75.0241 C6H3- 2 75.024 0.39
  85.0084 C7H- 2 85.0084 0.82
  91.019 C6H3O- 2 91.0189 0.48
  105.0146 C7H2F- 2 105.0146 0.26
  118.0297 C7H4NO- 2 118.0298 -0.81
  120.0255 C7H3FN- 2 120.0255 0.16
  125.0209 C7H3F2- 2 125.0208 0.16
  134.0249 C7H4NO2- 1 134.0248 0.89
  145.0272 C7H4F3- 1 145.0271 0.96
  146.025 C8H4NO2- 1 146.0248 1.61
  164.0506 C12H6N- 3 164.0506 0.16
  189.017 C8H4F3O2- 3 189.0169 0.63
  192.0457 C13H6NO- 2 192.0455 1.03
  210.0362 C13H5FNO- 3 210.0361 0.42
  212.0522 C13H7FNO- 3 212.0517 2.47
  220.0408 C14H6NO2- 2 220.0404 1.78
  240.0473 C14H7FNO2- 2 240.0466 2.6
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  68.9958 1502660.9 999
  75.0241 22014.9 14
  85.0084 29396.7 19
  91.019 59121.5 39
  105.0146 150167.8 99
  118.0297 4369 2
  120.0255 9170.3 6
  125.0209 94532.8 62
  134.0249 329633.4 219
  145.0272 1159902.4 771
  146.025 8464.4 5
  164.0506 24439.5 16
  189.017 39743 26
  192.0457 22625.8 15
  210.0362 25487.8 16
  212.0522 14251.3 9
  220.0408 14587.9 9
  240.0473 4244.8 2
//