ACCESSION: MSBNK-LCSB-LU023806
RECORD_TITLE: Epoxiconazole; 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 238
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9422
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9420
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Epoxiconazole
CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₃ClFN₃O
CH$EXACT_MASS: 329.0731
CH$SMILES: FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1
CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2
CH$LINK: CAS 135319-73-2
CH$LINK: CHEBI 83758
CH$LINK: PUBCHEM CID:3317081
CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2564795

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 18.034 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 330.0804
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18074156.625
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$SPLASH: splash10-00fr-4900000000-d2d73e70b5c7d2ad0f5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.42
  51.0228 C4H3+ 1 51.0229 -2.36
  53.0022 C3HO+ 2 53.0022 0.19
  53.0386 C4H5+ 1 53.0386 0.1
  55.0178 C3H3O+ 2 55.0178 -0.36
  63.0229 C5H3+ 2 63.0229 -1.19
  65.0385 C5H5+ 2 65.0386 -0.89
  66.0462 FH5N3+ 2 66.0462 -0.34
  70.0399 C2H4N3+ 1 70.04 -0.85
  71.0291 C4H4F+ 1 71.0292 -0.91
  74.015 CHFN3+ 2 74.0149 1.32
  75.0229 C6H3+ 2 75.0229 -0.66
  76.0306 CH3FN3+ 2 76.0306 0.46
  77.0385 C6H5+ 2 77.0386 -0.78
  79.0178 C5H3O+ 3 79.0178 -0.84
  79.0543 C6H7+ 3 79.0542 0.4
  81.0336 C5H5O+ 3 81.0335 1.17
  82.0398 C3H4N3+ 1 82.04 -1.65
  83.0291 C5H4F+ 1 83.0292 -0.79
  86.9996 C4H4Cl+ 3 86.9996 0.16
  91.0542 C7H7+ 3 91.0542 -0.25
  92.0257 C6H4O+ 3 92.0257 0.44
  93.0335 C6H5O+ 4 93.0335 -0.11
  94.0415 C6H6O+ 3 94.0413 1.77
  95.0291 C6H4F+ 1 95.0292 -0.09
  95.0491 C6H7O+ 4 95.0491 -0.3
  99.0241 C5H4FO+ 4 99.0241 0.05
  101.0386 C8H5+ 3 101.0386 -0.2
  102.0465 C8H6+ 3 102.0464 0.74
  103.0543 C8H7+ 3 103.0542 0.48
  104.0256 C7H4O+ 4 104.0257 -0.51
  105.0335 C7H5O+ 4 105.0335 0.19
  105.0447 C6H5N2+ 2 105.0447 -0.2
  105.0699 C8H9+ 3 105.0699 -0.03
  109.0448 C7H6F+ 1 109.0448 0.11
  111.0441 C3H10ClNO+ 2 111.0445 -4.25
  112.0319 C6H5FO+ 4 112.0319 -0.4
  113.0152 C6H6Cl+ 4 113.0153 -0.04
  113.0397 C6H6FO+ 4 113.0397 -0.42
  118.0414 C8H6O+ 5 118.0413 0.86
  119.0492 C8H7O+ 5 119.0491 0.25
  120.0369 C8H5F+ 1 120.037 -0.63
  121.0448 C8H6F+ 1 121.0448 -0.28
  123.0242 C7H4FO+ 4 123.0241 0.86
  123.0352 C6H4FN2+ 1 123.0353 -1.09
  124.0324 C4H8ClFN+ 3 124.0324 0.52
  125.0151 C2H5ClFN3+ 5 125.0151 0.47
  129.0446 C8H5N2+ 4 129.0447 -0.71
  130.0415 C9H6O+ 5 130.0413 1.46
  133.0649 C9H9O+ 5 133.0648 0.8
  138.9948 C7H4ClO+ 3 138.9945 1.81
  139.0056 C6H4ClN2+ 3 139.0058 -0.85
  141.01 C2H5ClFN3O+ 4 141.01 -0.01
  178.0776 C14H10+ 4 178.0777 -0.48
  183.0604 C13H8F+ 1 183.0605 -0.25
  194.0526 C14H7F+ 1 194.0526 0.06
  196.0682 C14H9F+ 1 196.0683 -0.51
  197.0761 C14H10F+ 1 197.0761 0.06
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  50.0152 9583.3 3
  51.0228 15765.5 5
  53.0022 25569 9
  53.0386 78025.5 27
  55.0178 22792.1 8
  63.0229 4629.5 1
  65.0385 38104.7 13
  66.0462 4485.8 1
  70.0399 988697.8 352
  71.0291 101076.8 35
  74.015 75430.4 26
  75.0229 1415789.8 504
  76.0306 5254.4 1
  77.0385 337583.1 120
  79.0178 46953.4 16
  79.0543 7503.1 2
  81.0336 14670.4 5
  82.0398 3274 1
  83.0291 9854 3
  86.9996 5374.9 1
  91.0542 696414.3 247
  92.0257 4620.7 1
  93.0335 12812 4
  94.0415 12756.7 4
  95.0291 128313.2 45
  95.0491 277136.3 98
  99.0241 22315.6 7
  101.0386 631953.2 224
  102.0465 9442.8 3
  103.0543 5763.7 2
  104.0256 2962.5 1
  105.0335 38797.8 13
  105.0447 101413.6 36
  105.0699 9912.2 3
  109.0448 35936.3 12
  111.0441 28286.2 10
  112.0319 11329.5 4
  113.0152 53072.2 18
  113.0397 598767.6 213
  118.0414 31852.6 11
  119.0492 1085173.2 386
  120.0369 23084.6 8
  121.0448 2042275.6 727
  123.0242 357741.1 127
  123.0352 947109 337
  124.0324 6040 2
  125.0151 6157.8 2
  129.0446 2805908.8 999
  130.0415 20267.4 7
  133.0649 8787.7 3
  138.9948 20325.7 7
  139.0056 55945.8 19
  141.01 11373 4
  178.0776 3911.6 1
  183.0604 24934.5 8
  194.0526 5335.7 1
  196.0682 43705.8 15
  197.0761 9877.6 3
//