ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 37749
CH$LINK: COMPTOX DTXSID0032493

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//