ACCESSION: MSBNK-LCSB-LU117505
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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9153
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9152
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.457 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 324.1206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24353351.21875
MS$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$SPLASH: splash10-014i-9600000000-d409047e210f57236734
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.7
53.0386 C4H5+ 1 53.0386 -0.03
53.9975 C2NO+ 1 53.9974 0.53
55.0178 C3H3O+ 1 55.0178 -0.01
65.0386 C5H5+ 1 65.0386 -0.33
68.9971 C3HO2+ 1 68.9971 -0.42
69.0335 C4H5O+ 1 69.0335 0.68
71.0128 C3H3O2+ 1 71.0128 -0.05
78.0338 C5H4N+ 2 78.0338 -0.11
79.0179 C5H3O+ 2 79.0178 0.22
83.0127 C4H3O2+ 1 83.0128 -0.94
83.0291 C5H4F+ 2 83.0292 -0.43
83.0492 C5H7O+ 2 83.0491 0.88
92.0495 C6H6N+ 2 92.0495 0.68
93.0335 C6H5O+ 2 93.0335 0.34
95.0492 C6H7O+ 2 95.0491 0.71
97.0285 C5H5O2+ 1 97.0284 1
102.0339 C7H4N+ 2 102.0338 0.57
104.0495 C7H6N+ 2 104.0495 0.48
110.0363 C6H6O2+ 1 110.0362 0.33
111.0441 C6H7O2+ 1 111.0441 0.09
113.0399 C6H6FO+ 3 113.0397 1.29
115.0543 C9H7+ 2 115.0542 0.26
120.0445 C7H6NO+ 2 120.0444 0.58
123.0243 C7H4FO+ 3 123.0241 1.49
125.0598 C7H9O2+ 1 125.0597 0.74
130.0288 C8H4NO+ 2 130.0287 0.59
130.0399 C9H6O+ 1 130.0413 -10.58
139.0191 C7H4FO2+ 2 139.019 0.58
139.0543 C11H7+ 2 139.0542 0.4
140.0496 C10H6N+ 2 140.0495 0.65
145.026 C7H4F3+ 1 145.026 -0.01
150.0352 C8H5FNO+ 3 150.035 1.48
159.0603 C11H8F+ 2 159.0605 -1.05
162.0549 C9H8NO2+ 2 162.055 -0.24
166.0651 C12H8N+ 3 166.0651 -0.02
167.0491 C12H7O+ 2 167.0491 -0.06
173.0209 C8H4F3O+ 2 173.0209 0.25
180.0448 C12H6NO+ 2 180.0444 2.02
185.0637 C12H8FN+ 3 185.0635 0.89
186.0712 C12H9FN+ 3 186.0714 -0.98
187.0557 C12H8FO+ 3 187.0554 1.77
194.0601 C13H8NO+ 2 194.06 0.1
195.0681 C13H9NO+ 2 195.0679 1.3
196.0559 C13H7FN+ 3 196.0557 0.99
201.0349 C12H6FO2+ 2 201.0346 1.32
212.0705 C13H10NO2+ 2 212.0706 -0.71
214.0662 C13H9FNO+ 3 214.0663 -0.3
222.0549 C14H8NO2+ 2 222.055 -0.12
224.0509 C14H7FNO+ 3 224.0506 1.29
240.0659 C12H9F3NO+ 1 240.0631 11.85
242.0612 C14H9FNO2+ 2 242.0612 -0.07
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
53.0022 131189.2 14
53.0386 15776.2 1
53.9975 22616.7 2
55.0178 144461.9 16
65.0386 9001984 999
68.9971 56889.1 6
69.0335 19837.6 2
71.0128 17763.9 1
78.0338 14622.2 1
79.0179 35485.7 3
83.0127 25222 2
83.0291 23928.6 2
83.0492 22331.6 2
92.0495 9276.8 1
93.0335 167344.9 18
95.0492 12909.2 1
97.0285 16047.1 1
102.0339 18391.3 2
104.0495 9694.5 1
110.0363 62418.8 6
111.0441 2275651 252
113.0399 11487 1
115.0543 9224.6 1
120.0445 57813.7 6
123.0243 25513 2
125.0598 10550.9 1
130.0288 1090768 121
130.0399 226876.9 25
139.0191 16969.4 1
139.0543 77990.4 8
140.0496 30058.2 3
145.026 1887340.8 209
150.0352 24738.2 2
159.0603 24272.6 2
162.0549 32966.6 3
166.0651 121978 13
167.0491 22007.9 2
173.0209 1287691.4 142
180.0448 21348.7 2
185.0637 13659.6 1
186.0712 21355.1 2
187.0557 12608.8 1
194.0601 67951.2 7
195.0681 13182.5 1
196.0559 20814.3 2
201.0349 13813.7 1
212.0705 11431.1 1
214.0662 112036.9 12
222.0549 24673.3 2
224.0509 17760.9 1
240.0659 10062.1 1
242.0612 632721.3 70
//
