ACCESSION: MSBNK-LCSB-LU055306
RECORD_TITLE: Triadimefon; 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 553
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 9148
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9147
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Triadimefon
CH$NAME: 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆ClN₃O₂
CH$EXACT_MASS: 293.0931
CH$SMILES: CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1
CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
CH$LINK: CAS 73804-20-3
CH$LINK: CHEBI 84002
CH$LINK: KEGG C11156
CH$LINK: PUBCHEM CID:39385
CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 36029

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 17.637 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10107750.59375
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$SPLASH: splash10-0a4j-9200000000-63895cbf7345a7f50495
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.91
  51.023 C4H3+ 1 51.0229 0.52
  53.0023 C3HO+ 2 53.0022 1.24
  53.0386 C4H5+ 1 53.0386 1.3
  53.9975 C2NO+ 1 53.9974 1.21
  55.0543 C4H7+ 1 55.0542 1
  57.0699 C4H9+ 1 57.0699 0.94
  62.9633 CClO+ 1 62.9632 1.14
  63.023 C5H3+ 1 63.0229 0.66
  65.0386 C5H5+ 1 65.0386 0.21
  67.0542 C5H7+ 1 67.0542 0.32
  67.9893 C3O2+ 2 67.9893 -0.16
  69.0699 C5H9+ 1 69.0699 0.45
  70.0777 C5H10+ 1 70.0777 0.08
  72.984 C3H2Cl+ 1 72.984 0.4
  75.023 C6H3+ 1 75.0229 0.52
  77.0386 C6H5+ 1 77.0386 0.76
  78.0088 C3N3+ 1 78.0087 2.09
  78.0464 C6H6+ 1 78.0464 0.22
  79.0179 C5H3O+ 2 79.0178 0.87
  82.04 C3H4N3+ 1 82.04 0.54
  83.0478 C3H5N3+ 1 83.0478 -0.15
  86.9997 C4H4Cl+ 1 86.9996 0.72
  91.0543 C7H7+ 1 91.0542 1.11
  94.0414 C6H6O+ 2 94.0413 0.98
  95.0492 C6H7O+ 3 95.0491 0.59
  98.9997 C5H4Cl+ 1 98.9996 0.78
  102.0465 C8H6+ 1 102.0464 0.78
  105.0337 C7H5O+ 3 105.0335 1.6
  105.0448 C6H5N2+ 1 105.0447 0.55
  105.0699 C8H9+ 1 105.0699 0.65
  107.0492 C7H7O+ 3 107.0491 0.29
  109.065 C7H9O+ 3 109.0648 1.82
  110.035 C4H4N3O+ 2 110.0349 1.29
  110.9997 C6H4Cl+ 1 110.9996 0.66
  111.0441 C6H7O2+ 3 111.0441 0.56
  113.0153 C6H6Cl+ 1 113.0153 0.71
  119.0492 C8H7O+ 3 119.0491 0.64
  119.0606 C7H7N2+ 2 119.0604 1.77
  119.0857 C9H11+ 1 119.0855 1.28
  120.0572 C8H8O+ 3 120.057 1.75
  121.0397 C6H5N2O+ 3 121.0396 0.24
  125.0155 C7H6Cl+ 1 125.0153 2.12
  126.9946 C6H4ClO+ 2 126.9945 0.88
  128.0025 C6H5ClO+ 2 128.0023 1.02
  129.0102 C6H6ClO+ 3 129.0102 0.44
  137.0152 C8H6Cl+ 2 137.0153 -0.05
  139.0059 C6H4ClN2+ 2 139.0058 0.8
  141.0103 C7H6ClO+ 3 141.0102 1.06
  146.0728 C10H10O+ 3 146.0726 1.59
  147.0806 C10H11O+ 3 147.0804 0.77
  155.0259 C8H8ClO+ 3 155.0258 0.53
  159.0209 C7H8ClO2+ 4 159.0207 1.32
  175.0755 C11H11O2+ 3 175.0754 0.64
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  50.0152 3628.3 6
  51.023 10581.2 18
  53.0023 114420 196
  53.0386 31792.4 54
  53.9975 18228.7 31
  55.0543 232376.9 399
  57.0699 539419.6 927
  62.9633 2081.4 3
  63.023 7494.2 12
  65.0386 44501.6 76
  67.0542 17597.6 30
  67.9893 2073.4 3
  69.0699 170750.6 293
  70.0777 117507.4 202
  72.984 49198.7 84
  75.023 94606.6 162
  77.0386 9068.8 15
  78.0088 2034.7 3
  78.0464 6362.2 10
  79.0179 5318.8 9
  82.04 3870.3 6
  83.0478 1937.2 3
  86.9997 33286.4 57
  91.0543 67106.6 115
  94.0414 65923 113
  95.0492 65659.3 112
  98.9997 580731.9 999
  102.0465 7688.1 13
  105.0337 3214 5
  105.0448 27992.7 48
  105.0699 6022.5 10
  107.0492 6212.5 10
  109.065 4574.5 7
  110.035 6006.8 10
  110.9997 30687.4 52
  111.0441 38879.5 66
  113.0153 42575.1 73
  119.0492 6958.7 11
  119.0606 4246.7 7
  119.0857 6101.4 10
  120.0572 14692.8 25
  121.0397 11503.2 19
  125.0155 9651 16
  126.9946 94684.3 162
  128.0025 4873.1 8
  129.0102 132626.2 228
  137.0152 3042.4 5
  139.0059 189450.2 325
  141.0103 56819.3 97
  146.0728 2217.7 3
  147.0806 4534.5 7
  155.0259 11474.6 19
  159.0209 9257.4 15
  175.0755 8080.4 13
//