ACCESSION: MSBNK-LCSB-LU055302
RECORD_TITLE: Triadimefon; LC-ESI-QFT; MS2; CE: 30; 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 9251
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9247
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 9644406.875
MS$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$SPLASH: splash10-014j-7900000000-c1e613753ffe867807d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.81
57.0699 C4H9+ 1 57.0699 0.34
67.0542 C5H7+ 1 67.0542 -0.82
69.0699 C5H9+ 1 69.0699 -0.33
70.04 C2H4N3+ 1 70.04 0.74
70.0777 C5H10+ 1 70.0777 -0.13
83.0478 C3H5N3+ 1 83.0478 -0.06
85.0649 C5H9O+ 2 85.0648 1.18
87.0805 C5H11O+ 2 87.0804 0.94
103.031 C5H8Cl+ 1 103.0309 0.58
110.0351 C4H4N3O+ 3 110.0349 2.2
110.9997 C6H4Cl+ 1 110.9996 0.86
113.0158 C6H6Cl+ 1 113.0153 4.43
115.0754 C6H11O2+ 3 115.0754 0.35
126.9946 C6H4ClO+ 2 126.9945 0.4
129.0102 C6H6ClO+ 3 129.0102 0.09
141.0102 C7H6ClO+ 3 141.0102 0.09
155.0258 C8H8ClO+ 3 155.0258 0.13
161.0961 C11H13O+ 3 161.0961 -0.08
167.1051 C8H13N3O+ 2 167.1053 -1.19
169.0051 C8H6ClO2+ 4 169.0051 0.06
171.1383 C8H17N3O+ 1 171.1366 10.05
179.0623 C11H12Cl+ 2 179.0622 0.45
190.0988 C12H14O2+ 3 190.0988 -0.28
197.0729 C11H14ClO+ 3 197.0728 0.57
225.0677 C12H14ClO2+ 3 225.0677 0.27
294.1005 C14H17ClN3O2+ 1 294.1004 0.26
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0022 15556 6
57.0699 495158.1 203
67.0542 14401.3 5
69.0699 2308215.8 949
70.04 5958.5 2
70.0777 12900.9 5
83.0478 10076.4 4
85.0649 17547.4 7
87.0805 3337.1 1
103.031 23712.6 9
110.0351 3959.9 1
110.9997 3023.6 1
113.0158 2796.6 1
115.0754 386040.2 158
126.9946 25989.6 10
129.0102 260894.1 107
141.0102 346496.3 142
155.0258 148393.2 61
161.0961 21492.2 8
167.1051 13568.7 5
169.0051 7053 2
171.1383 5948.3 2
179.0623 4509.1 1
190.0988 11123.7 4
197.0729 2427452.2 999
225.0677 77421.1 31
294.1005 132776.9 54
//
