ACCESSION: MSBNK-LCSB-LU004956
RECORD_TITLE: Fludioxonil; LC-ESI-QFT; MS2; CE: 90; 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 4753
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4751
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 152141386.207
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$SPLASH: splash10-0v0r-2900000000-048f9451b693106e928a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -1.64
  64.0067 C3N2- 1 64.0067 -0.27
  65.0145 C3HN2- 1 65.0145 0.09
  65.9986 C3NO- 1 65.9985 0.75
  66.9989 C4F- 1 66.999 -0.27
  70.9939 C3FO- 1 70.9939 0.49
  73.0083 C6H- 1 73.0084 -0.58
  74.0037 C5N- 2 74.0036 0.76
  89.0145 C5HN2- 2 89.0145 0.25
  89.0397 C7H5- 1 89.0397 0.27
  94.9938 C5FO- 2 94.9939 -0.68
  100.0192 C7H2N- 2 100.0193 -1.14
  103.0301 C6H3N2- 2 103.0302 -0.77
  114.0349 C8H4N- 2 114.0349 -0.17
  115.0302 C7H3N2- 2 115.0302 0.62
  116.0378 C7H4N2- 2 116.038 -1.38
  124.0192 C9H2N- 2 124.0193 -0.27
  126.0349 C9H4N- 2 126.0349 0.22
  127.0302 C8H3N2- 2 127.0302 0.27
  139.0301 C9H3N2- 2 139.0302 -0.85
  140.038 C9H4N2- 2 140.038 0.26
  141.0459 C9H5N2- 1 141.0458 0.28
  142.0297 C9H4NO- 2 142.0298 -1.27
  143.025 C8H3N2O- 2 143.0251 -0.47
  144.0254 C9H3FN- 2 144.0255 -0.38
  151.0302 C10H3N2- 3 151.0302 0.24
  152.038 C10H4N2- 2 152.038 -0.04
  153.0459 C10H5N2- 1 153.0458 0.37
  163.0302 C11H3N2- 3 163.0302 0.42
  169.0408 C10H5N2O- 1 169.0407 0.2
  170.0249 C10H4NO2- 1 170.0248 0.97
  171.0362 C10H4FN2- 2 171.0364 -0.94
  172.0203 C10H3FNO- 2 172.0204 -0.44
  179.0251 C11H3N2O- 2 179.0251 0.28
  180.033 C11H4N2O- 2 180.0329 0.38
  181.0403 C11H5N2O- 1 181.0407 -2.47
  183.0362 C11H4FN2- 2 183.0364 -0.92
  197.0355 C11H5N2O2- 1 197.0357 -0.59
  198.0235 C11H3FN2O- 2 198.0235 0.03
  199.031 C11H4FN2O- 2 199.0313 -1.64
  247.0326 C12H5F2N2O2- 1 247.0325 0.48
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  50.0035 831853.3 226
  64.0067 96608.8 26
  65.0145 602580.5 164
  65.9986 100512 27
  66.9989 65566.8 17
  70.9939 624156.4 169
  73.0083 57230.7 15
  74.0037 119039 32
  89.0145 762093.1 207
  89.0397 489721.3 133
  94.9938 147195.5 40
  100.0192 19531.2 5
  103.0301 54635.5 14
  114.0349 163792.9 44
  115.0302 233646.7 63
  116.0378 28889.7 7
  124.0192 369317.3 100
  126.0349 3668408 999
  127.0302 398895 108
  139.0301 59692.6 16
  140.038 24549.7 6
  141.0459 1045138.7 284
  142.0297 53486 14
  143.025 65812.5 17
  144.0254 70228.9 19
  151.0302 1346136.6 366
  152.038 2941973.8 801
  153.0459 285465.1 77
  163.0302 55665.4 15
  169.0408 2242361 610
  170.0249 55040.4 14
  171.0362 25257.7 6
  172.0203 30024.1 8
  179.0251 161874.6 44
  180.033 3587279 976
  181.0403 75841.4 20
  183.0362 53181.3 14
  197.0355 74052.1 20
  198.0235 24070.3 6
  199.031 30830.5 8
  247.0326 86278.4 23
//