ACCESSION: MSBNK-LCSB-LU119004
RECORD_TITLE: Tebuconazole; 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 1190
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9770
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9769
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tebuconazole
CH$NAME: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₂ClN₃O
CH$EXACT_MASS: 307.1451
CH$SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1
CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
CH$LINK: CAS 84808-29-7
CH$LINK: CHEBI 83779
CH$LINK: KEGG C18489
CH$LINK: PUBCHEM CID:86102
CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77680

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 18.593 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25673177.75
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$SPLASH: splash10-00di-9100000000-91cec10da19631b15a1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.74
  57.0699 C4H9+ 1 57.0699 0
  59.0491 C3H7O+ 2 59.0491 -0.2
  69.0698 C5H9+ 1 69.0699 -0.99
  70.0399 C2H4N3+ 1 70.04 -1.12
  83.0855 C6H11+ 1 83.0855 -0.87
  103.0542 C8H7+ 1 103.0542 -0.32
  115.0542 C9H7+ 1 115.0542 -0.07
  116.062 C9H8+ 1 116.0621 -0.23
  125.0152 C7H6Cl+ 2 125.0153 -0.15
  129.0698 C10H9+ 1 129.0699 -0.47
  130.0776 C10H10+ 1 130.0777 -0.44
  139.0309 C8H8Cl+ 2 139.0309 -0.1
  143.0603 C9H7N2+ 2 143.0604 -0.79
  144.0933 C11H12+ 1 144.0934 -0.17
  151.0309 C9H8Cl+ 2 151.0309 -0.32
  165.0466 C10H10Cl+ 2 165.0466 0.46
  179.0619 C11H12Cl+ 2 179.0622 -1.59
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0543 115069.5 5
  57.0699 362548.7 17
  59.0491 505548.8 24
  69.0698 44951.9 2
  70.0399 20371682 999
  83.0855 124579.1 6
  103.0542 40160.9 1
  115.0542 215888 10
  116.062 274815.8 13
  125.0152 1871537.5 91
  129.0698 45891.4 2
  130.0776 90389.6 4
  139.0309 156692 7
  143.0603 31412.9 1
  144.0933 24194.6 1
  151.0309 544392.2 26
  165.0466 118287.7 5
  179.0619 22845.9 1
//