MassBank Record: SM844202



 Triadimenol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM844202
RECORD_TITLE: Triadimenol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8442

CH$NAME: Triadimenol CH$NAME: 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H18ClN3O2 CH$EXACT_MASS: 295.10875 CH$SMILES: CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1 CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 89497-63-2 CH$LINK: CHEBI 9666 CH$LINK: KEGG C11127 CH$LINK: PUBCHEM CID:41368 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 37749
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.581 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 292.1208 MS$FOCUSED_ION: PRECURSOR_M/Z 296.116 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-9000000000-b8301dde02116d676f10 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0701 C4H9+ 1 57.0699 3.35 59.0493 C3H7O+ 1 59.0491 2.12 69.0699 C5H9+ 1 69.0699 0.95 70.0401 C2H4N3+ 1 70.04 1.13 99.0805 C6H11O+ 2 99.0804 0.17 127.0122 C2HN5O2+ 1 127.0125 -2.21 141.0101 C7H6ClO+ 1 141.0102 -0.7 169.0414 C9H10ClO+ 1 169.0415 -0.27 209.0729 C12H14ClO+ 1 209.0728 0.66 227.0833 C12H16ClO2+ 1 227.0833 -0.02 296.1164 C14H19ClN3O2+ 1 296.116 1.32 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 57.0701 797278.4 6 59.0493 278703.5 2 69.0699 443865.4 3 70.0401 120454600 999 99.0805 5151104 42 127.0122 135269.8 1 141.0101 191384.8 1 169.0414 165322.7 1 209.0729 193192 1 227.0833 1801531.4 14 296.1164 374874.4 3 //