ACCESSION: MSBNK-LCSB-LU117503
RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 45; 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 9107
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9105
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 25026875
MS$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$SPLASH: splash10-0006-0190000000-54493d8ff634984c5dd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.3
65.0385 C5H5+ 1 65.0386 -0.79
68.997 C3HO2+ 1 68.9971 -0.84
79.0178 C5H3O+ 1 79.0178 -0.91
93.0333 C6H5O+ 2 93.0335 -2.16
110.0362 C6H6O2+ 1 110.0362 -0.38
111.044 C6H7O2+ 1 111.0441 -0.33
130.0287 C8H4NO+ 2 130.0287 -0.01
145.0259 C7H4F3+ 1 145.026 -0.51
162.055 C9H8NO2+ 1 162.055 0.16
173.0208 C8H4F3O+ 2 173.0209 -0.24
194.0602 C13H8NO+ 2 194.06 0.64
195.0678 C13H9NO+ 2 195.0679 -0.27
200.0504 C12H7FNO+ 3 200.0506 -0.95
214.0663 C13H9FNO+ 3 214.0663 -0.04
215.0741 C13H10FNO+ 3 215.0741 0.13
222.0546 C14H8NO2+ 2 222.055 -1.82
224.0505 C14H7FNO+ 3 224.0506 -0.68
240.0659 C12H9F3NO+ 1 240.0631 11.76
242.061 C14H9FNO2+ 2 242.0612 -0.67
262.0673 C14H10F2NO2+ 2 262.0674 -0.43
284.1076 C17H15FNO2+ 1 284.1081 -1.87
304.1147 C17H16F2NO2+ 1 304.1144 1.06
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
55.0178 60562.7 4
65.0385 566238.1 42
68.997 21947.5 1
79.0178 15495.9 1
93.0333 84871.5 6
110.0362 20584.6 1
111.044 1112193 84
130.0287 617740.2 46
145.0259 22927.3 1
162.055 14140.1 1
173.0208 986875.4 74
194.0602 27887.6 2
195.0678 13764.8 1
200.0504 29035.7 2
214.0663 99988.5 7
215.0741 15959.5 1
222.0546 66849.4 5
224.0505 14817.3 1
240.0659 62880.8 4
242.061 13199824 999
262.0673 3938073.2 298
284.1076 31934.7 2
304.1147 51118.7 3
//
