ACCESSION: MSBNK-CASMI_2016-SM842302
RECORD_TITLE: Tebuconazole; 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 8423
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$EXACT_MASS: 307.14514
CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
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$LINK: CHEMSPIDER
77680
CH$LINK: COMPTOX
DTXSID9032113
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 12.301 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 306.1032
MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524
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$SPLASH: splash10-05fr-9105000000-2d8df3d9221d019593b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0701 C4H9+ 1 57.0699 3.35
59.0493 C3H7O+ 1 59.0491 2.31
67.0292 C3H3N2+ 1 67.0291 1.15
69.0698 C5H9+ 1 69.0699 -0.71
70.04 C2H4N3+ 1 70.04 0.7
71.0856 C5H11+ 1 71.0855 1.29
78.9944 C2H4ClO+ 1 78.9945 -2.08
83.0855 C6H11+ 1 83.0855 -0.04
95.0604 C5H7N2+ 1 95.0604 -0.23
108.0556 C5H6N3+ 1 108.0556 -0.29
109.059 H7N5O2+ 1 109.0594 -3.83
109.076 C6H9N2+ 1 109.076 -0.58
115.0542 C9H7+ 1 115.0542 -0.19
116.0621 C9H8+ 1 116.0621 0.08
123.0917 C7H11N2+ 1 123.0917 0.41
125.0152 C7H6Cl+ 1 125.0153 -0.27
130.0778 C10H10+ 1 130.0777 0.85
136.0869 C7H10N3+ 1 136.0869 -0.35
139.0308 C8H8Cl+ 1 139.0309 -0.67
151.0309 C9H8Cl+ 1 151.0309 0.22
164.1182 C9H14N3+ 1 164.1182 0.04
165.0466 C10H10Cl+ 1 165.0466 0.51
165.1215 C4H15N5O2+ 1 165.122 -3.29
168.1128 C8H14N3O+ 1 168.1131 -2.09
179.0615 C11H12Cl+ 1 179.0622 -3.77
196.1439 C10H18N3O+ 1 196.1444 -2.76
207.0895 C8H16ClN2O2+ 1 207.0895 0.04
308.1523 C16H23ClN3O+ 1 308.1524 -0.27
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
57.0701 2443147.2 7
59.0493 3479367.5 11
67.0292 3335523.5 10
69.0698 536689.8 1
70.04 313774240 999
71.0856 375650.2 1
78.9944 343948.2 1
83.0855 2163527 6
95.0604 4271407 13
108.0556 12635908 40
109.059 719267.2 2
109.076 1078200.5 3
115.0542 1439384.2 4
116.0621 1645913.1 5
123.0917 566291.2 1
125.0152 17653248 56
130.0778 690154.7 2
136.0869 3574114.2 11
139.0308 3016854.5 9
151.0309 9403078 29
164.1182 12385477 39
165.0466 2408336.2 7
165.1215 745699.4 2
168.1128 331678.5 1
179.0615 411759.4 1
196.1439 391068 1
207.0895 628947.9 2
308.1523 202175648 643
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