ACCESSION: MSBNK-LCSB-LU055303
RECORD_TITLE: Triadimefon; LC-ESI-QFT; MS2; CE: 45; 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 9250
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9246
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 8434101.125
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$SPLASH: splash10-014i-9300000000-989f03846f37225371c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 -0.34
  53.0386 C4H5+ 1 53.0386 -0.36
  53.9974 C2NO+ 1 53.9974 -0.13
  55.0542 C4H7+ 1 55.0542 -1.36
  57.0698 C4H9+ 1 57.0699 -0.53
  67.0541 C5H7+ 1 67.0542 -1.38
  69.0698 C5H9+ 1 69.0699 -1.21
  70.0776 C5H10+ 1 70.0777 -1
  83.0477 C3H5N3+ 1 83.0478 -1.16
  85.0647 C5H9O+ 2 85.0648 -0.7
  95.049 C6H7O+ 3 95.0491 -1.42
  98.9996 C5H4Cl+ 1 98.9996 -0.15
  103.0309 C5H8Cl+ 1 103.0309 -0.24
  105.0333 C7H5O+ 3 105.0335 -1.6
  107.049 C7H7O+ 3 107.0491 -1.28
  110.0349 C4H4N3O+ 2 110.0349 -0.09
  111.0438 C6H7O2+ 3 111.0441 -2.46
  113.0151 C6H6Cl+ 1 113.0153 -1.18
  115.0752 C6H11O2+ 3 115.0754 -1.31
  121.0648 C8H9O+ 3 121.0648 -0.18
  126.9944 C6H4ClO+ 2 126.9945 -0.56
  129.0101 C6H6ClO+ 3 129.0102 -0.86
  133.065 C9H9O+ 3 133.0648 1.5
  139.0056 C6H4ClN2+ 2 139.0058 -1.4
  141.01 C7H6ClO+ 3 141.0102 -0.89
  147.0802 C10H11O+ 3 147.0804 -1.62
  155.0257 C8H8ClO+ 3 155.0258 -0.75
  159.0206 C7H8ClO2+ 4 159.0207 -0.79
  161.096 C11H13O+ 3 161.0961 -0.74
  162.1039 C11H14O+ 3 162.1039 -0.15
  171.1377 C8H17N3O+ 1 171.1366 6.49
  179.0619 C11H12Cl+ 2 179.0622 -1.77
  190.0984 C12H14O2+ 3 190.0988 -2.53
  197.0727 C11H14ClO+ 3 197.0728 -0.44
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  53.0022 44561.6 18
  53.0386 4908.3 1
  53.9974 6158.1 2
  55.0542 21613.8 8
  57.0698 707064.4 286
  67.0541 31219.1 12
  69.0698 2464395 999
  70.0776 128680 52
  83.0477 11241.5 4
  85.0647 8891.2 3
  95.049 3688.8 1
  98.9996 16236.8 6
  103.0309 18966.5 7
  105.0333 3626 1
  107.049 3055.1 1
  110.0349 7409 3
  111.0438 3244.1 1
  113.0151 34451.9 13
  115.0752 3880 1
  121.0648 5333.7 2
  126.9944 181326.4 73
  129.0101 288004.5 116
  133.065 2934.3 1
  139.0056 8681.1 3
  141.01 436268.9 176
  147.0802 5577.1 2
  155.0257 192155.7 77
  159.0206 16864.3 6
  161.096 25756 10
  162.1039 7965 3
  171.1377 2589.4 1
  179.0619 2538.4 1
  190.0984 10398.2 4
  197.0727 261828.6 106
//