ACCESSION: MSBNK-LCSB-LU117506
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_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9058
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9056
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.455 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 23768148.375
MS$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$SPLASH: splash10-014i-9500000000-6a82249b5f65ad53553a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.69
53.9974 C2NO+ 1 53.9974 0.1
55.0178 C3H3O+ 1 55.0178 0.05
63.0229 C5H3+ 1 63.0229 0.07
65.0385 C5H5+ 1 65.0386 -0.67
67.0541 C5H7+ 1 67.0542 -1.35
68.9971 C3HO2+ 1 68.9971 -0.18
75.0229 C6H3+ 1 75.0229 -0.78
78.0338 C5H4N+ 1 78.0338 -0.65
79.0178 C5H3O+ 2 79.0178 -0.24
83.0292 C5H4F+ 2 83.0292 0.8
83.0491 C5H7O+ 2 83.0491 -0.55
92.0496 C6H6N+ 2 92.0495 0.89
93.0335 C6H5O+ 2 93.0335 0.38
95.0492 C6H7O+ 2 95.0491 0.59
102.0339 C7H4N+ 2 102.0338 0.25
110.0362 C6H6O2+ 1 110.0362 -0.72
111.044 C6H7O2+ 1 111.0441 -0.13
113.0398 C6H6FO+ 3 113.0397 0.34
115.0542 C9H7+ 2 115.0542 -0.47
120.0444 C7H6NO+ 2 120.0444 -0.06
123.024 C7H4FO+ 3 123.0241 -0.56
130.0288 C8H4NO+ 2 130.0287 0.22
130.04 C9H6O+ 1 130.0413 -10.36
139.0542 C11H7+ 2 139.0542 0.07
140.0494 C10H6N+ 2 140.0495 -0.22
145.0259 C7H4F3+ 1 145.026 -0.19
150.0349 C8H5FNO+ 3 150.035 -0.3
159.0608 C11H8F+ 3 159.0605 1.94
162.0547 C9H8NO2+ 2 162.055 -1.53
166.0651 C12H8N+ 3 166.0651 -0.07
167.0484 C12H7O+ 2 167.0491 -4.22
169.0648 C12H9O+ 2 169.0648 0.2
170.0525 C12H7F+ 3 170.0526 -0.61
173.0209 C8H4F3O+ 2 173.0209 0.21
185.0637 C12H8FN+ 3 185.0635 1.12
186.071 C12H9FN+ 3 186.0714 -1.9
187.0552 C12H8FO+ 3 187.0554 -0.7
194.0597 C13H8NO+ 2 194.06 -1.88
196.0554 C13H7FN+ 3 196.0557 -1.43
198.0713 C13H9FN+ 3 198.0714 -0.05
214.0662 C13H9FNO+ 3 214.0663 -0.11
242.0612 C14H9FNO2+ 2 242.0612 -0.04
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
53.0022 251307.5 25
53.9974 38786.7 3
55.0178 55367.9 5
63.0229 16174.5 1
65.0385 9940445 999
67.0541 13795.5 1
68.9971 25643.4 2
75.0229 51454.5 5
78.0338 29962.2 3
79.0178 20410.5 2
83.0292 28625.4 2
83.0491 18942.9 1
92.0496 21442.1 2
93.0335 60978.8 6
95.0492 14362.3 1
102.0339 52372.7 5
110.0362 26666.9 2
111.044 858432.4 86
113.0398 55176.2 5
115.0542 19027.9 1
120.0444 119195.8 11
123.024 14349.9 1
130.0288 478732.7 48
130.04 381782 38
139.0542 134980.4 13
140.0494 90626.9 9
145.0259 3742899.2 376
150.0349 17719 1
159.0608 19922.5 2
162.0547 14911.5 1
166.0651 113378.7 11
167.0484 11175 1
169.0648 12006.4 1
170.0525 17680.5 1
173.0209 571729 57
185.0637 31270.2 3
186.071 19779.4 1
187.0552 14333.6 1
194.0597 34880.2 3
196.0554 12056.2 1
198.0713 10424.8 1
214.0662 63242.9 6
242.0612 47918.9 4
//
