ACCESSION: MSBNK-LCSB-LU004955
RECORD_TITLE: Fludioxonil; 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 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 4759
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4755
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.532 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 167310530.7441
MS$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$SPLASH: splash10-0fw9-1900000000-d8009465872b33080429
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.79
64.0066 C3N2- 1 64.0067 -0.86
65.0145 C3HN2- 1 65.0145 0.32
65.9986 C3NO- 1 65.9985 0.63
66.999 C4F- 1 66.999 0.75
70.9939 C3FO- 1 70.9939 0.28
73.0084 C6H- 1 73.0084 -0.06
74.0037 C5N- 2 74.0036 0.97
89.0145 C5HN2- 2 89.0145 0.08
89.0397 C7H5- 1 89.0397 0.27
94.9939 C5FO- 2 94.9939 0.29
100.0194 C7H2N- 2 100.0193 1.46
102.0348 C7H4N- 2 102.0349 -0.74
103.0303 C6H3N2- 2 103.0302 0.93
114.035 C8H4N- 2 114.0349 0.43
115.0303 C7H3N2- 2 115.0302 0.82
116.0381 C7H4N2- 2 116.038 1.18
124.0193 C9H2N- 2 124.0193 0.16
126.0349 C9H4N- 2 126.0349 0.03
127.0301 C8H3N2- 2 127.0302 -0.34
130.0301 C8H4NO- 2 130.0298 2.32
139.0301 C9H3N2- 2 139.0302 -0.85
140.0379 C9H4N2- 2 140.038 -0.61
141.0459 C9H5N2- 1 141.0458 0.39
142.0298 C9H4NO- 2 142.0298 -0.19
143.0249 C8H3N2O- 2 143.0251 -1.01
144.0255 C9H3FN- 2 144.0255 0.15
145.0408 C8H5N2O- 1 145.0407 0.21
151.0302 C10H3N2- 2 151.0302 0.04
152.038 C10H4N2- 2 152.038 0.06
153.0458 C10H5N2- 1 153.0458 0.17
154.0297 C10H4NO- 2 154.0298 -0.66
155.0249 C9H3N2O- 2 155.0251 -1.41
163.03 C11H3N2- 2 163.0302 -1.08
167.0248 C10H3N2O- 2 167.0251 -1.93
169.0408 C10H5N2O- 1 169.0407 0.11
170.0249 C10H4NO2- 1 170.0248 1.15
171.0363 C10H4FN2- 2 171.0364 -0.49
172.0204 C10H3FNO- 2 172.0204 0.1
179.0252 C11H3N2O- 2 179.0251 0.45
180.0329 C11H4N2O- 2 180.0329 0.21
181.0408 C11H5N2O- 1 181.0407 0.23
183.0361 C11H4FN2- 2 183.0364 -1.84
195.02 C11H3N2O2- 1 195.02 -0.23
197.0356 C11H5N2O2- 1 197.0357 -0.12
198.0234 C11H3FN2O- 2 198.0235 -0.66
199.0313 C11H4FN2O- 2 199.0313 0.12
207.0199 C12H3N2O2- 1 207.02 -0.36
227.0267 C12H4FN2O2- 1 227.0262 2.13
247.0324 C12H5F2N2O2- 1 247.0325 -0.08
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
50.0035 373339 47
64.0066 97994.3 12
65.0145 621950.3 79
65.9986 91656.2 11
66.999 43136.1 5
70.9939 681044.6 87
73.0084 26540.9 3
74.0037 58609.8 7
89.0145 1041927.5 133
89.0397 607242.9 77
94.9939 282260.2 36
100.0194 25123.5 3
102.0348 18047.3 2
103.0303 26452.7 3
114.035 157093.8 20
115.0303 120217.2 15
116.0381 18012 2
124.0193 326747.4 41
126.0349 7792018.5 999
127.0301 493629.2 63
130.0301 19173.8 2
139.0301 84605.8 10
140.0379 38303.5 4
141.0459 813631.6 104
142.0298 45724.3 5
143.0249 26617.4 3
144.0255 154888.5 19
145.0408 63384.1 8
151.0302 2818758.5 361
152.038 2157770.8 276
153.0458 630280.8 80
154.0297 61317 7
155.0249 36918.5 4
163.03 81242 10
167.0248 17766.6 2
169.0408 3896287.5 499
170.0249 94215 12
171.0363 110447.9 14
172.0204 76389.2 9
179.0252 537894.3 68
180.0329 7632948 978
181.0408 600487.4 76
183.0361 122668 15
195.02 100770.8 12
197.0356 603099.1 77
198.0234 23800.7 3
199.0313 242359.3 31
207.0199 39675.2 5
227.0267 35753.6 4
247.0324 1580613.8 202
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