ACCESSION: MSBNK-UFZ-WANA048925AF82PH
RECORD_TITLE: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00b9-6900000000-5da829cbab4a7315a23e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -1.97
70.0398 C2H4N3+ 1 70.04 -1.98
74.9995 C3H4Cl+ 1 74.9996 -1.81
89.0386 C7H5+ 1 89.0386 -0.13
103.0542 C8H7+ 1 103.0542 -0.22
115.0543 C9H7+ 1 115.0542 0.26
116.062 C9H8+ 1 116.0621 -0.13
125.0153 C7H6Cl+ 1 125.0153 0.03
128.062 C10H8+ 1 128.0621 -0.44
129.07 C10H9+ 1 129.0699 1.1
130.0776 C10H10+ 1 130.0777 -0.79
137.0152 C8H6Cl+ 1 137.0153 -0.25
139.0309 C8H8Cl+ 1 139.0309 0.07
141.07 C11H9+ 1 141.0699 0.55
142.0777 C11H10+ 1 142.0777 0.32
149.0153 C9H6Cl+ 1 149.0153 0.22
151.0315 C9H8Cl+ 1 151.0309 4.15
152.0619 C12H8+ 1 152.0621 -0.75
153.07 C12H9+ 1 153.0699 0.54
154.0779 C12H10+ 1 154.0777 1.12
155.0603 C10H7N2+ 1 155.0604 -0.73
155.0855 C12H11+ 1 155.0855 0.02
158.9761 C7H5Cl2+ 1 158.9763 -0.98
162.0231 C10H7Cl+ 1 162.0231 0.32
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
65.0384 29903.3 11
70.0398 2426139.8 956
74.9995 15458.8 6
89.0386 123639.7 48
103.0542 104767.7 41
115.0543 61932.9 24
116.062 91724.6 36
125.0153 2535200.5 999
128.062 50330.8 19
129.07 36314 14
130.0776 11549.6 4
137.0152 22109.5 8
139.0309 23379.8 9
141.07 64542.8 25
142.0777 69412.6 27
149.0153 23531.6 9
151.0315 11664.3 4
152.0619 39197.9 15
153.07 108718.4 42
154.0779 72923.2 28
155.0603 18442.9 7
155.0855 9482.1 3
158.9761 12701.9 5
162.0231 23073.5 9
//
