ACCESSION: MSBNK-LCSB-LU119006
RECORD_TITLE: Tebuconazole; LC-ESI-QFT; MS2; CE: 90; 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_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9701
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9696
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 90
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$CHROMATOGRAPHY: RETENTION_TIME 18.582 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 25433618.34375
MS$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$SPLASH: splash10-00di-9100000000-2d1e8c28cf002e366fd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.55
55.0542 C4H7+ 1 55.0542 0.32
57.0699 C4H9+ 1 57.0699 -0.19
59.0491 C3H7O+ 2 59.0491 -0.26
69.0698 C5H9+ 1 69.0699 -1.72
70.0399 C2H4N3+ 1 70.04 -1.07
83.0856 C6H11+ 1 83.0855 0.89
89.0385 C7H5+ 1 89.0386 -0.48
90.0463 C7H6+ 1 90.0464 -0.79
91.0543 C7H7+ 1 91.0542 1
95.0492 C6H7O+ 3 95.0491 0.82
98.9996 C5H4Cl+ 1 98.9996 -0.28
102.0465 C8H6+ 1 102.0464 0.74
103.0542 C8H7+ 1 103.0542 -0.19
115.0542 C9H7+ 1 115.0542 -0.03
116.062 C9H8+ 1 116.0621 -0.25
125.0152 C7H6Cl+ 2 125.0153 -0.09
128.0619 C10H8+ 1 128.0621 -0.9
129.0698 C10H9+ 1 129.0699 -0.63
130.0777 C10H10+ 1 130.0777 -0.02
137.0154 C8H6Cl+ 2 137.0153 1.17
139.031 C8H8Cl+ 2 139.0309 0.76
143.0604 C9H7N2+ 2 143.0604 0.27
151.0309 C9H8Cl+ 2 151.0309 -0.12
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0022 24986.9 1
55.0542 127496.6 7
57.0699 211706.3 12
59.0491 571458.2 32
69.0698 26638.5 1
70.0399 17418476 999
83.0856 22858.9 1
89.0385 262708.2 15
90.0463 41255.3 2
91.0543 27995.4 1
95.0492 24871.1 1
98.9996 95724.5 5
102.0465 24622.8 1
103.0542 131452 7
115.0542 477662.1 27
116.062 636318.8 36
125.0152 2197979.5 126
128.0619 32622.5 1
129.0698 105117 6
130.0777 103260.1 5
137.0154 19478.2 1
139.031 29603.8 1
143.0604 19651.3 1
151.0309 49862.2 2
//
