ACCESSION: MSBNK-Athens_Univ-AU257804
RECORD_TITLE: Tebuconazole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2578
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$EXACT_MASS: 307.1451400
CH$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$LINK: CHEMSPIDER
77680
CH$LINK: COMPTOX
DTXSID9032113
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.911 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 308.1522
MS$FOCUSED_ION: PRECURSOR_M/Z 308.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-004i-0900000000-230050a53b464fa35b38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 1 115.0542 -4.16
116.0608 C9H8+ 2 116.0621 -10.66
117.0648 CH12ClN3O+ 1 117.0663 -12.89
125.0143 C7H6Cl+ 2 125.0153 -7.35
126.0178 C6[13]CH6Cl+ 1 126.0192 -10.4
127.0112 C7H6[37]Cl+ 1 127.0129 -13.24
128.0153 C5H5ClN2+ 2 128.0136 13.18
128.0607 C10H8+ 2 128.0621 -10.88
129.0691 C10H9+ 2 129.0699 -6.27
130.0765 C10H10+ 2 130.0777 -9.12
131.0799 C9[13]CH10+ 1 131.0816 -12.79
137.0138 C8H6Cl+ 2 137.0153 -10.86
139.0113 C8H6[37]Cl+ 1 139.0129 -10.87
139.0295 C8H8Cl+ 2 139.0309 -10.02
140.034 C7[13]CH8Cl+ 1 140.0348 -6
141.0277 C8H8[37]Cl+ 1 141.0285 -5.96
142.0769 C11H10+ 2 142.0777 -5.94
143.0841 C11H11+ 2 143.0855 -10.02
144.0914 C3H15ClN3O+ 2 144.0898 11.1
149.0143 C10HN2+ 2 149.0134 5.58
151.0294 C9H8Cl+ 2 151.0309 -9.76
152.0331 C8[13]CH8Cl+ 1 152.0348 -11.36
153.0266 C9H8[37]Cl+ 1 153.0285 -12.47
154.0299 C7H7ClN2+ 2 154.0292 4.52
165.0449 C10H10Cl+ 2 165.0466 -9.78
166.049 C9[13]CH10Cl+ 1 166.0505 -8.86
167.0419 C10H10[37]Cl+ 1 167.0442 -13.7
179.0614 C11H12Cl+ 2 179.0622 -4.27
180.0648 C12H8N2+ 1 180.0682 -19.09
181.0583 C11H12[37]Cl+ 1 181.0598 -8.3
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
115.0537 13128 161
116.0608 8132 99
117.0648 1376 16
125.0143 81396 999
126.0178 7404 90
127.0112 25148 308
128.0153 1020 12
128.0607 1556 19
129.0691 5228 64
130.0765 6460 79
131.0799 992 12
137.0138 1360 16
139.0113 460 5
139.0295 7684 94
140.034 696 8
141.0277 1808 22
142.0769 440 5
143.0841 1200 14
144.0914 2492 30
149.0143 628 7
151.0294 28988 355
152.0331 2960 36
153.0266 9276 113
154.0299 624 7
165.0449 6880 84
166.049 612 7
167.0419 2176 26
179.0614 1888 23
180.0648 432 5
181.0583 708 8
//
