ACCESSION: MSBNK-LCSB-LU004954
RECORD_TITLE: Fludioxonil; 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 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 4715
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4711
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.532 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 165427631.3086
MS$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$SPLASH: splash10-000t-0940000000-d133b2ca7885ad9f967b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0034 C3N- 1 50.0036 -4
64.0067 C3N2- 1 64.0067 0.09
65.0145 C3HN2- 1 65.0145 -0.15
65.9985 C3NO- 1 65.9985 0.05
70.9939 C3FO- 1 70.9939 0.17
89.0145 C5HN2- 2 89.0145 0.16
89.0397 C7H5- 1 89.0397 0.18
94.9939 C5FO- 2 94.9939 0.04
100.019 C7H2N- 2 100.0193 -3.19
102.0349 C7H4N- 2 102.0349 0.01
114.0349 C8H4N- 2 114.0349 0.03
115.0301 C7H3N2- 2 115.0302 -0.64
117.046 C7H5N2- 1 117.0458 1.53
124.0192 C9H2N- 2 124.0193 -0.27
126.0349 C9H4N- 2 126.0349 -0.21
127.0301 C8H3N2- 2 127.0302 -0.4
130.0299 C8H4NO- 2 130.0298 0.44
139.03 C9H3N2- 2 139.0302 -0.96
141.046 C9H5N2- 1 141.0458 1.04
142.0299 C9H4NO- 2 142.0298 0.13
143.0247 C8H3N2O- 2 143.0251 -2.93
144.0255 C9H3FN- 2 144.0255 -0.27
145.0408 C8H5N2O- 1 145.0407 0.31
151.0301 C10H3N2- 2 151.0302 -0.16
152.038 C10H4N2- 2 152.038 -0.15
153.0458 C10H5N2- 1 153.0458 -0.13
154.0296 C10H4NO- 2 154.0298 -1.26
155.0252 C9H3N2O- 2 155.0251 0.46
163.0302 C11H3N2- 3 163.0302 0.33
167.0247 C10H3N2O- 2 167.0251 -2.12
169.0407 C10H5N2O- 1 169.0407 0.02
170.0247 C10H4NO2- 1 170.0248 -0.55
171.0364 C10H4FN2- 2 171.0364 -0.13
172.0205 C10H3FNO- 2 172.0204 0.72
179.0251 C11H3N2O- 2 179.0251 0.02
180.0329 C11H4N2O- 2 180.0329 0.12
181.0407 C11H5N2O- 1 181.0407 0.06
183.0204 C10H3N2O2- 1 183.02 2.06
183.0363 C11H4FN2- 2 183.0364 -0.59
195.0199 C11H3N2O2- 1 195.02 -0.47
197.0356 C11H5N2O2- 1 197.0357 -0.36
198.0236 C11H3FN2O- 2 198.0235 0.8
199.0313 C11H4FN2O- 2 199.0313 -0.18
200.0393 C11H5FN2O- 1 200.0391 0.75
207.0197 C12H3N2O2- 1 207.02 -1.61
220.0216 C11H4F2NO2- 1 220.0216 0
227.0262 C12H4FN2O2- 1 227.0262 -0.09
247.0324 C12H5F2N2O2- 1 247.0325 -0.33
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
50.0034 85230.3 6
64.0067 29641 2
65.0145 398390 28
65.9985 65172.3 4
70.9939 277445.1 20
89.0145 911682.6 66
89.0397 328289 23
94.9939 212729.2 15
100.019 22247.5 1
102.0349 22638.6 1
114.0349 126476.7 9
115.0301 74955.4 5
117.046 21934.3 1
124.0192 77659.8 5
126.0349 7346858.5 532
127.0301 345466.3 25
130.0299 59218 4
139.03 145828.8 10
141.046 196655 14
142.0299 31879.1 2
143.0247 21363.9 1
144.0255 88174.2 6
145.0408 105689.8 7
151.0301 2419391 175
152.038 536442.9 38
153.0458 1253326.9 90
154.0296 147970.2 10
155.0252 99898.3 7
163.0302 52022.4 3
167.0247 44112.3 3
169.0407 2725965 197
170.0247 82049.7 5
171.0364 193791.8 14
172.0205 92554.8 6
179.0251 1091271.1 79
180.0329 8638456 626
181.0407 3050378.2 221
183.0204 34941.4 2
183.0363 217540.7 15
195.0199 189757.3 13
197.0356 1415306.9 102
198.0236 69409.9 5
199.0313 841247.4 61
200.0393 61225.6 4
207.0197 154504.3 11
220.0216 50283 3
227.0262 182657.2 13
247.0324 13772077 999
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