ACCESSION: MSBNK-LCSB-LU055304
RECORD_TITLE: Triadimefon; LC-ESI-QFT; MS2; CE: 60; 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 9205
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9203
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 8617286.6875
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$SPLASH: splash10-066r-9400000000-a8b29bb4377d7b2b6975
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 1.1
  53.0386 C4H5+ 1 53.0386 0.87
  53.9975 C2NO+ 1 53.9974 0.78
  55.0543 C4H7+ 1 55.0542 0.86
  57.0699 C4H9+ 1 57.0699 0.67
  65.0386 C5H5+ 1 65.0386 0.21
  67.0542 C5H7+ 1 67.0542 0.09
  67.9892 C3O2+ 2 67.9893 -0.5
  69.0699 C5H9+ 1 69.0699 0.23
  70.0777 C5H10+ 1 70.0777 0.08
  74.9996 C3H4Cl+ 1 74.9996 0.1
  75.0227 C6H3+ 1 75.0229 -3.04
  77.0385 C6H5+ 1 77.0386 -0.83
  79.0177 C5H3O+ 2 79.0178 -1.93
  83.0478 C3H5N3+ 1 83.0478 -0.34
  85.0649 C5H9O+ 2 85.0648 0.91
  86.9996 C4H4Cl+ 1 86.9996 -0.42
  91.0543 C7H7+ 1 91.0542 0.85
  93.0336 C6H5O+ 2 93.0335 1.05
  94.0413 C6H6O+ 3 94.0413 0.01
  95.0493 C6H7O+ 2 95.0491 1.23
  98.9997 C5H4Cl+ 1 98.9996 0.55
  103.0309 C5H8Cl+ 1 103.0309 -0.16
  105.0335 C7H5O+ 3 105.0335 -0.22
  105.0448 C6H5N2+ 1 105.0447 0.92
  107.0491 C7H7O+ 3 107.0491 0
  110.0349 C4H4N3O+ 2 110.0349 0.46
  110.9998 C6H4Cl+ 1 110.9996 1.69
  111.0442 C6H7O2+ 3 111.0441 0.91
  113.0153 C6H6Cl+ 1 113.0153 0.44
  119.0493 C8H7O+ 3 119.0491 1.22
  119.0601 C7H7N2+ 1 119.0604 -1.95
  119.0856 C9H11+ 1 119.0855 0.7
  120.0567 C8H8O+ 3 120.057 -1.87
  121.0396 C6H5N2O+ 2 121.0396 -0.01
  125.0154 C7H6Cl+ 1 125.0153 1.14
  125.0597 C7H9O2+ 3 125.0597 0.2
  126.9946 C6H4ClO+ 2 126.9945 0.64
  128.0023 C6H5ClO+ 3 128.0023 -0.53
  129.0102 C6H6ClO+ 3 129.0102 0.33
  133.0646 C9H9O+ 3 133.0648 -1.14
  139.0058 C6H4ClN2+ 2 139.0058 0.69
  141.0102 C7H6ClO+ 3 141.0102 0.41
  146.0728 C10H10O+ 3 146.0726 1.49
  147.0805 C10H11O+ 3 147.0804 0.25
  155.0259 C8H8ClO+ 3 155.0258 0.62
  159.0209 C7H8ClO2+ 4 159.0207 0.94
  161.0962 C11H13O+ 3 161.0961 0.68
  162.1038 C11H14O+ 3 162.1039 -0.62
  175.0754 C11H11O2+ 3 175.0754 0.29
  190.0989 C12H14O2+ 3 190.0988 0.2
  197.0726 C11H14ClO+ 3 197.0728 -1.06
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  53.0022 91128.4 63
  53.0386 11682.3 8
  53.9975 13664.5 9
  55.0543 89512.3 62
  57.0699 900673.4 630
  65.0386 7730.1 5
  67.0542 35287.7 24
  67.9892 3665.4 2
  69.0699 1427676.8 999
  70.0777 273812.1 191
  74.9996 5617.6 3
  75.0227 3384 2
  77.0385 2714.3 1
  79.0177 2514.8 1
  83.0478 7251.2 5
  85.0649 2794.7 1
  86.9996 11055.6 7
  91.0543 18169 12
  93.0336 4909.2 3
  94.0413 14739.7 10
  95.0493 18855.5 13
  98.9997 162478.8 113
  103.0309 7510.5 5
  105.0335 4946.8 3
  105.0448 8400.5 5
  107.0491 5806.1 4
  110.0349 8293 5
  110.9998 3011.2 2
  111.0442 20284 14
  113.0153 97361.6 68
  119.0493 9268.8 6
  119.0601 3275.6 2
  119.0856 2768.5 1
  120.0567 11246.1 7
  121.0396 6614.2 4
  125.0154 7928.6 5
  125.0597 2870.9 2
  126.9946 336901.2 235
  128.0023 3324.1 2
  129.0102 253415.6 177
  133.0646 2944 2
  139.0058 71825.4 50
  141.0102 348079.8 243
  146.0728 2138.6 1
  147.0805 10737.8 7
  155.0259 130214.4 91
  159.0209 34697.9 24
  161.0962 7965.7 5
  162.1038 2669.9 1
  175.0754 6809.7 4
  190.0989 6274.5 4
  197.0726 11671.5 8
//