ACCESSION: MSBNK-LCSB-LU004953
RECORD_TITLE: Fludioxonil; 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 49
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4745
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4740
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fludioxonil
CH$NAME: 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H6F2N2O2
CH$EXACT_MASS: 248.0397
CH$SMILES: FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N
CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H
CH$LINK: CAS
131341-86-1
CH$LINK: CHEBI
81763
CH$LINK: KEGG
C18462
CH$LINK: PUBCHEM
CID:86398
CH$LINK: INCHIKEY
MUJOIMFVNIBMKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77916
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 17.532 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 247.0324
MS$FOCUSED_ION: PRECURSOR_M/Z 247.0325
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 162933948.4512
MS$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$SPLASH: splash10-0002-0290000000-056ef2397c0aca9de6cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0146 C3HN2- 1 65.0145 0.44
89.0145 C5HN2- 2 89.0145 -0.35
89.0396 C7H5- 1 89.0397 -0.68
114.0347 C8H4N- 2 114.0349 -2.04
126.0349 C9H4N- 2 126.0349 -0.39
127.03 C8H3N2- 2 127.0302 -1.36
139.03 C9H3N2- 2 139.0302 -1.29
145.0411 C8H5N2O- 1 145.0407 2.2
151.0302 C10H3N2- 3 151.0302 0.14
153.0458 C10H5N2- 1 153.0458 -0.03
154.03 C10H4NO- 2 154.0298 0.92
155.0251 C9H3N2O- 2 155.0251 -0.13
169.0407 C10H5N2O- 1 169.0407 -0.07
171.0362 C10H4FN2- 2 171.0364 -1.38
179.025 C11H3N2O- 2 179.0251 -0.24
180.0329 C11H4N2O- 2 180.0329 0.21
181.0408 C11H5N2O- 1 181.0407 0.14
183.036 C11H4FN2- 2 183.0364 -2.01
195.0197 C11H3N2O2- 1 195.02 -1.41
197.0356 C11H5N2O2- 1 197.0357 -0.36
199.0313 C11H4FN2O- 2 199.0313 0.12
207.0198 C12H3N2O2- 1 207.02 -0.8
220.0219 C11H4F2NO2- 1 220.0216 1.53
227.0264 C12H4FN2O2- 1 227.0262 0.58
247.0323 C12H5F2N2O2- 1 247.0325 -0.45
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
65.0146 129097.2 2
89.0145 312138.5 6
89.0396 52909.8 1
114.0347 54250.6 1
126.0349 1845076 36
127.03 170466.1 3
139.03 91127.2 1
145.0411 93729.5 1
151.0302 585237.2 11
153.0458 820286.1 16
154.03 144757.3 2
155.0251 86695.8 1
169.0407 497062.5 9
171.0362 89851.2 1
179.025 728513 14
180.0329 3539791.8 69
181.0408 4727929.5 92
183.036 134981.7 2
195.0197 178153.1 3
197.0356 1000408.9 19
199.0313 822148.4 16
207.0198 196400.1 3
220.0219 55588.2 1
227.0264 274973.8 5
247.0323 51000076 999
//
