ACCESSION: MSBNK-LCSB-LU117504
RECORD_TITLE: Flutolanil; LC-ESI-QFT; MS2; CE: 60; 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 9072
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9070
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 26042450.25
MS$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$SPLASH: splash10-0296-6970000000-a824d7ec6ac516b17520
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.91
53.0387 C4H5+ 1 53.0386 1.68
53.9974 C2NO+ 1 53.9974 0.1
55.0178 C3H3O+ 1 55.0178 0.05
65.0385 C5H5+ 1 65.0386 -0.44
67.9893 C3O2+ 1 67.9893 0.88
68.997 C3HO2+ 1 68.9971 -0.95
69.0335 C4H5O+ 1 69.0335 -0.08
71.0128 C3H3O2+ 1 71.0128 1.04
79.0178 C5H3O+ 2 79.0178 -0.53
83.0128 C4H3O2+ 1 83.0128 0.47
83.0491 C5H7O+ 2 83.0491 0
84.0205 C4H4O2+ 1 84.0206 -0.47
91.0543 C7H7+ 2 91.0542 0.52
92.0495 C6H6N+ 2 92.0495 0.56
93.0335 C6H5O+ 2 93.0335 -0.03
95.0491 C6H7O+ 2 95.0491 -0.21
97.0285 C5H5O2+ 1 97.0284 0.65
107.0493 C7H7O+ 2 107.0491 1.62
110.0363 C6H6O2+ 1 110.0362 0.46
111.044 C6H7O2+ 1 111.0441 -0.06
113.0483 C5H7NO2+ 1 113.0471 10.71
119.013 C7H3O2+ 1 119.0128 1.95
120.0445 C7H6NO+ 2 120.0444 1.02
122.0366 C7H6O2+ 1 122.0362 3.05
123.024 C7H4FO+ 3 123.0241 -0.25
125.0599 C7H9O2+ 1 125.0597 1.77
130.0288 C8H4NO+ 2 130.0287 0.22
139.0189 C7H4FO2+ 2 139.019 -0.52
139.054 C11H7+ 2 139.0542 -1.69
145.0259 C7H4F3+ 1 145.026 -0.09
146.0235 C8H4NO2+ 1 146.0237 -1.01
150.035 C8H5FNO+ 3 150.035 0.21
159.0603 C11H8F+ 2 159.0605 -0.75
162.055 C9H8NO2+ 1 162.055 -0.03
166.0652 C12H8N+ 3 166.0651 0.39
167.0491 C12H7O+ 2 167.0491 -0.02
171.0603 C12H8F+ 3 171.0605 -0.94
173.0209 C8H4F3O+ 2 173.0209 0.21
174.0351 C10H5FNO+ 3 174.035 0.77
180.0443 C12H6NO+ 2 180.0444 -0.47
186.0717 C12H9FN+ 3 186.0714 1.71
187.0555 C12H8FO+ 3 187.0554 0.69
194.0602 C13H8NO+ 2 194.06 1.03
195.0678 C13H9NO+ 2 195.0679 -0.43
196.0556 C13H7FN+ 3 196.0557 -0.5
198.0715 C13H9FN+ 3 198.0714 0.8
199.0551 C13H8FO+ 3 199.0554 -1.15
200.0505 C12H7FNO+ 3 200.0506 -0.64
201.0349 C12H6FO2+ 2 201.0346 1.39
212.0709 C13H10NO2+ 2 212.0706 1.21
214.0663 C13H9FNO+ 3 214.0663 0.1
215.0742 C13H10FNO+ 3 215.0741 0.7
222.0549 C14H8NO2+ 2 222.055 -0.45
224.0503 C14H7FNO+ 3 224.0506 -1.63
240.0656 C12H9F3NO+ 1 240.0631 10.61
241.0535 C14H8FNO2+ 2 241.0534 0.5
242.0611 C14H9FNO2+ 2 242.0612 -0.29
262.0674 C14H10F2NO2+ 2 262.0674 -0.19
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
53.0022 50196.9 8
53.0387 23953.7 4
53.9974 12561.4 2
55.0178 195065.5 34
65.0385 4829594 845
67.9893 6209.8 1
68.997 71642.9 12
69.0335 34541.7 6
71.0128 25488.5 4
79.0178 61108.6 10
83.0128 37461.1 6
83.0491 10224.5 1
84.0205 7117.5 1
91.0543 6256.5 1
92.0495 6943.2 1
93.0335 264893.2 46
95.0491 9984 1
97.0285 17336.6 3
107.0493 10102.7 1
110.0363 84566.4 14
111.044 3690403.2 646
113.0483 8060.2 1
119.013 14406 2
120.0445 18517.6 3
122.0366 11911.6 2
123.024 26759.3 4
125.0599 16649 2
130.0288 1715300.2 300
139.0189 15026.6 2
139.054 21480 3
145.0259 456846.4 79
146.0235 10096.1 1
150.035 20478.4 3
159.0603 10217 1
162.055 45651.7 7
166.0652 95832.5 16
167.0491 16098.8 2
171.0603 8242.7 1
173.0209 1606546.4 281
174.0351 15350.4 2
180.0443 28287.6 4
186.0717 12399.6 2
187.0555 20655.8 3
194.0602 98470.7 17
195.0678 15031.2 2
196.0556 10020.9 1
198.0715 13438.5 2
199.0551 6823.7 1
200.0505 37747.9 6
201.0349 15842.4 2
212.0709 10726.4 1
214.0663 152800.9 26
215.0742 5837.3 1
222.0549 95946.6 16
224.0503 43743.7 7
240.0656 43129.7 7
241.0535 10111.7 1
242.0611 5704905 999
262.0674 234717.3 41
//
