ACCESSION: MSBNK-UFZ-WANA0489237762PH
RECORD_TITLE: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00fr-7900000000-321c33005ab1561b4412
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 C5H5+ 1 65.0386 -3.5
67.0542 C5H7+ 1 67.0542 -0.76
70.0398 C2H4N3+ 1 70.04 -2.2
74.9995 C3H4Cl+ 1 74.9996 -2.02
89.0386 C7H5+ 1 89.0386 0.55
103.0542 C8H7+ 1 103.0542 -0.22
115.0542 C9H7+ 1 115.0542 -0.07
116.0621 C9H8+ 1 116.0621 0.33
125.0152 C7H6Cl+ 1 125.0153 -0.28
128.0621 C10H8+ 1 128.0621 0.27
129.0697 C10H9+ 1 129.0699 -1.74
137.0152 C8H6Cl+ 1 137.0153 -0.36
139.031 C8H8Cl+ 1 139.0309 0.4
141.0701 C11H9+ 1 141.0699 1.41
142.0776 C11H10+ 1 142.0777 -0.65
149.0152 C9H6Cl+ 1 149.0153 -0.29
151.0309 C9H8Cl+ 1 151.0309 -0.1
152.062 C12H8+ 1 152.0621 -0.35
153.0699 C12H9+ 1 153.0699 0.14
154.0777 C12H10+ 1 154.0777 -0.07
155.0605 C10H7N2+ 1 155.0604 0.94
155.0856 C12H11+ 1 155.0855 0.51
158.9764 C7H5Cl2+ 1 158.9763 1.03
162.0229 C10H7Cl+ 1 162.0231 -0.91
163.0303 C10H8Cl+ 1 163.0309 -3.43
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
65.0383 67124.7 8
67.0542 35393.5 4
70.0398 7586999 999
74.9995 50496.2 6
89.0386 101861.9 13
103.0542 302466.2 39
115.0542 154708.5 20
116.0621 244867.9 32
125.0152 7213261.5 949
128.0621 86258.7 11
129.0697 102642.1 13
137.0152 63568.8 8
139.031 177101.1 23
141.0701 112909.3 14
142.0776 215622.3 28
149.0152 91364.9 12
151.0309 101616.8 13
152.062 82536.1 10
153.0699 294721.1 38
154.0777 304299.7 40
155.0605 40807.3 5
155.0856 36512 4
158.9764 42021.9 5
162.0229 58844.4 7
163.0303 33689.2 4
//
