ACCESSION: MSBNK-LCSB-LU055305
RECORD_TITLE: Triadimefon; LC-ESI-QFT; MS2; CE: 75; 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 9197
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9195
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 10747137.4375
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$SPLASH: splash10-0aor-9300000000-8d06c35541c1f562736b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.08
  51.0229 C4H3+ 1 51.0229 0.45
  53.0022 C3HO+ 2 53.0022 0.45
  53.0386 C4H5+ 1 53.0386 0.07
  53.9975 C2NO+ 1 53.9974 0.64
  55.0542 C4H7+ 1 55.0542 0.24
  57.0699 C4H9+ 1 57.0699 0.14
  62.9632 CClO+ 1 62.9632 0.29
  63.0229 C5H3+ 1 63.0229 -0.49
  65.0386 C5H5+ 1 65.0386 -0.37
  67.0542 C5H7+ 1 67.0542 0.09
  67.9893 C3O2+ 2 67.9893 0.62
  69.0698 C5H9+ 1 69.0699 -0.44
  70.0777 C5H10+ 1 70.0777 -0.46
  72.9839 C3H2Cl+ 1 72.984 -1.38
  74.9995 C3H4Cl+ 1 74.9996 -0.92
  75.0229 C6H3+ 1 75.0229 -0.3
  77.0384 C6H5+ 1 77.0386 -1.72
  78.0087 C3N3+ 1 78.0087 0.92
  78.0462 C6H6+ 1 78.0464 -2.51
  79.018 C5H3O+ 2 79.0178 1.45
  82.0399 C3H4N3+ 1 82.04 -0.29
  83.0477 C3H5N3+ 1 83.0478 -1.16
  86.9997 C4H4Cl+ 1 86.9996 0.72
  91.0543 C7H7+ 1 91.0542 0.35
  93.0336 C6H5O+ 2 93.0335 0.81
  94.0413 C6H6O+ 3 94.0413 0.09
  95.0491 C6H7O+ 3 95.0491 -0.06
  98.9996 C5H4Cl+ 1 98.9996 0.16
  102.0466 C8H6+ 1 102.0464 1.6
  105.0336 C7H5O+ 3 105.0335 0.66
  105.0448 C6H5N2+ 1 105.0447 0.55
  105.0698 C8H9+ 1 105.0699 -0.37
  107.0491 C7H7O+ 3 107.0491 0.07
  109.0646 C7H9O+ 3 109.0648 -1.6
  110.0349 C4H4N3O+ 2 110.0349 0.53
  110.9996 C6H4Cl+ 1 110.9996 0.11
  111.0441 C6H7O2+ 3 111.0441 0.36
  113.0153 C6H6Cl+ 1 113.0153 -0.03
  119.049 C8H7O+ 3 119.0491 -1.54
  119.0604 C7H7N2+ 1 119.0604 -0.02
  119.0853 C9H11+ 1 119.0855 -1.67
  120.057 C8H8O+ 3 120.057 0.23
  121.0396 C6H5N2O+ 2 121.0396 -0.2
  121.0646 C8H9O+ 3 121.0648 -1.19
  125.0153 C7H6Cl+ 1 125.0153 0.65
  125.0597 C7H9O2+ 3 125.0597 0.33
  126.9945 C6H4ClO+ 2 126.9945 0.1
  128.0024 C6H5ClO+ 3 128.0023 0.54
  129.0101 C6H6ClO+ 3 129.0102 -0.27
  137.0153 C8H6Cl+ 2 137.0153 0.4
  139.0057 C6H4ClN2+ 2 139.0058 -0.08
  141.0102 C7H6ClO+ 3 141.0102 0.09
  146.0724 C10H10O+ 3 146.0726 -1.23
  147.0805 C10H11O+ 3 147.0804 0.67
  155.0257 C8H8ClO+ 3 155.0258 -0.65
  159.0208 C7H8ClO2+ 4 159.0207 0.27
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  50.0151 3044.6 4
  51.0229 4300.4 6
  53.0022 92459.9 139
  53.0386 21054.5 31
  53.9975 15802.1 23
  55.0542 160870.2 242
  57.0699 663350.6 999
  62.9632 2417.2 3
  63.0229 2527.6 3
  65.0386 20279.1 30
  67.0542 27723.3 41
  67.9893 3155.3 4
  69.0698 502903.9 757
  70.0777 215258.9 324
  72.9839 8574 12
  74.9995 5588.9 8
  75.0229 24650.2 37
  77.0384 4564.3 6
  78.0087 2855.8 4
  78.0462 2522.6 3
  79.018 3373.1 5
  82.0399 5536.1 8
  83.0477 4163.6 6
  86.9997 23880.8 35
  91.0543 42873.9 64
  93.0336 9679.2 14
  94.0413 37808.4 56
  95.0491 44419.8 66
  98.9996 379276.1 571
  102.0466 6241.7 9
  105.0336 3454.3 5
  105.0448 20870.5 31
  105.0698 5351.4 8
  107.0491 6772.5 10
  109.0646 4599.4 6
  110.0349 8895 13
  110.9996 10437.3 15
  111.0441 34761.5 52
  113.0153 78210.4 117
  119.049 11686.1 17
  119.0604 5366.8 8
  119.0853 2920.6 4
  120.057 16172.4 24
  121.0396 12276.3 18
  121.0646 2388.7 3
  125.0153 6461.8 9
  125.0597 2889.5 4
  126.9945 207289.9 312
  128.0024 3405.8 5
  129.0101 158651 238
  137.0153 3156 4
  139.0057 143232.4 215
  141.0102 145894 219
  146.0724 3191.1 4
  147.0805 9395.5 14
  155.0257 33566.1 50
  159.0208 24142.1 36
//