ACCESSION: MSBNK-UFZ-WANA0489213166PH
RECORD_TITLE: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Prothioconazole-desthio
CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15Cl2N3O
CH$EXACT_MASS: 311.05921746
CH$SMILES: OC(CN1C=NC=N1)(CC1=CC=CC=C1Cl)C1(Cl)CC1
CH$IUPAC: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2
CH$LINK: CAS
120983-64-4
CH$LINK: CHEBI
177046
CH$LINK: PUBCHEM
CID:119361
CH$LINK: INCHIKEY
HHUQPWODPBDTLI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
106612
CH$LINK: COMPTOX
DTXSID3044338
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.738 min
MS$FOCUSED_ION: BASE_PEAK 312.0677
MS$FOCUSED_ION: PRECURSOR_M/Z 312.0665
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 46590036
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-00fr-7900000000-ece508c9af7c898d93de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.74
67.0539 C5H7+ 1 67.0542 -4.18
70.0398 C2H4N3+ 1 70.04 -1.98
74.9996 C3H4Cl+ 1 74.9996 -0.49
103.0542 C8H7+ 1 103.0542 -0.15
115.0543 C9H7+ 1 115.0542 0.46
116.0621 C9H8+ 1 116.0621 0
125.0153 C7H6Cl+ 1 125.0153 0.09
128.0619 C10H8+ 1 128.0621 -0.8
129.07 C10H9+ 1 129.0699 0.74
130.0776 C10H10+ 1 130.0777 -0.55
137.0153 C8H6Cl+ 1 137.0153 0.08
139.0309 C8H8Cl+ 1 139.0309 0.29
141.0702 C11H9+ 1 141.0699 1.95
142.0776 C11H10+ 1 142.0777 -0.54
143.0855 C11H11+ 1 143.0855 -0.11
144.0936 C11H12+ 1 144.0934 2
149.0149 C9H6Cl+ 1 149.0153 -2.13
151.031 C9H8Cl+ 1 151.0309 0.71
152.062 C12H8+ 1 152.0621 -0.55
153.07 C12H9+ 1 153.0699 0.74
154.0778 C12H10+ 1 154.0777 0.33
155.0605 C10H7N2+ 1 155.0604 0.55
155.0862 C12H11+ 1 155.0855 4.05
158.9766 C7H5Cl2+ 1 158.9763 1.9
162.0234 C10H7Cl+ 1 162.0231 2.01
163.031 C10H8Cl+ 1 163.0309 0.79
177.0464 C11H10Cl+ 1 177.0466 -0.71
189.0462 C12H10Cl+ 1 189.0466 -1.75
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0385 112206 11
67.0539 49309.4 5
70.0398 9684630 999
74.9996 39777.8 4
103.0542 233272.8 24
115.0543 134490.5 13
116.0621 200485.5 20
125.0153 8305234 856
128.0619 91970.3 9
129.07 75517.5 7
130.0776 60829.6 6
137.0153 84246.9 8
139.0309 341921.5 35
141.0702 75076.4 7
142.0776 263765.9 27
143.0855 32858.9 3
144.0936 55234.2 5
149.0149 81631.8 8
151.031 219916.9 22
152.062 65367.5 6
153.07 332965 34
154.0778 445977.4 46
155.0605 44032.3 4
155.0862 37575.8 3
158.9766 46400.2 4
162.0234 69363 7
163.031 76075.4 7
177.0464 33795.1 3
189.0462 63909.4 6
//
