ACCESSION: MSBNK-UFZ-WANA048911C9CFPH
RECORD_TITLE: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.799 min
MS$FOCUSED_ION: BASE_PEAK 312.0673
MS$FOCUSED_ION: PRECURSOR_M/Z 312.0665
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20752244
MS$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$SPLASH: splash10-00di-9402000000-2a0849aedef5a32695a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -3.16
67.0539 C5H7+ 1 67.0542 -4.41
70.0398 C2H4N3+ 1 70.04 -3.06
83.0491 C5H7O+ 1 83.0491 -0.4
98.0597 C5H8NO+ 1 98.06 -3.05
101.0152 C5H6Cl+ 1 101.0153 -0.26
113.0151 C6H6Cl+ 1 113.0153 -1.25
125.0151 C7H6Cl+ 1 125.0153 -1.27
129.0702 C10H9+ 1 129.0699 2.15
139.0308 C8H8Cl+ 1 139.0309 -0.84
142.0776 C11H10+ 1 142.0777 -0.56
143.0852 C11H11+ 1 143.0855 -2.05
144.0931 C11H12+ 1 144.0934 -1.72
149.0149 C9H6Cl+ 1 149.0153 -2.46
151.0308 C9H8Cl+ 1 151.0309 -0.82
153.0697 C12H9+ 1 153.0699 -1.17
154.0774 C12H10+ 1 154.0777 -1.77
155.0254 C8H8ClO+ 1 155.0258 -2.45
158.9758 C7H5Cl2+ 1 158.9763 -2.82
163.0307 C10H8Cl+ 1 163.0309 -1.22
165.0464 C10H10Cl+ 1 165.0466 -0.85
177.0463 C11H10Cl+ 1 177.0466 -1.18
179.0622 C11H12Cl+ 1 179.0622 -0.3
189.0465 C12H10Cl+ 1 189.0466 -0.51
196.9914 C10H7Cl2+ 1 196.9919 -2.62
207.0569 C12H12ClO+ 2 207.0571 -0.89
225.0232 C12H11Cl2+ 1 225.0232 -0.06
312.0661 C14H16Cl2N3O+ 1 312.0665 -1.19
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.0384 4842.1 2
67.0539 7630.6 3
70.0398 2028674.6 999
83.0491 8923.3 4
98.0597 3600 1
101.0152 5469.4 2
113.0151 9158.7 4
125.0151 621093.9 305
129.0702 3740.1 1
139.0308 69301.7 34
142.0776 10052.8 4
143.0852 5233.8 2
144.0931 10565.4 5
149.0149 4553.9 2
151.0308 67331.1 33
153.0697 21999.7 10
154.0774 31368.8 15
155.0254 15828.8 7
158.9758 11507.2 5
163.0307 12630.2 6
165.0464 10611.5 5
177.0463 28067.1 13
179.0622 11640.2 5
189.0465 93386.9 45
196.9914 5056.8 2
207.0569 9522.3 4
225.0232 9855.6 4
312.0661 632531.5 311
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