ACCESSION: MSBNK-UFZ-WANA0489155BE0PH
RECORD_TITLE: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00fr-9700000000-cf649ba510e661ba5f31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.057 C3H7N+ 1 57.0573 -4.8
65.0384 C5H5+ 1 65.0386 -2.57
67.054 C5H7+ 1 67.0542 -2.7
70.0399 C2H4N3+ 1 70.04 -1.43
70.065 C4H8N+ 1 70.0651 -1.51
83.0493 C5H7O+ 2 83.0491 2.26
85.0885 C5H11N+ 1 85.0886 -1.34
98.06 C5H8NO+ 1 98.06 -0.64
101.0149 C5H6Cl+ 1 101.0153 -3.88
115.0542 C9H7+ 1 115.0542 -0.42
125.0153 C7H6Cl+ 1 125.0153 0.31
129.0696 C10H9+ 1 129.0699 -2.46
139.031 C8H8Cl+ 1 139.0309 0.59
142.0777 C11H10+ 1 142.0777 0.19
144.0932 C11H12+ 1 144.0934 -1.3
149.0153 C9H6Cl+ 1 149.0153 0.61
151.031 C9H8Cl+ 1 151.0309 0.69
153.07 C12H9+ 1 153.0699 0.62
154.0778 C12H10+ 1 154.0777 0.31
155.0258 C8H8ClO+ 2 155.0258 -0.19
158.976 C7H5Cl2+ 1 158.9763 -1.86
163.0314 C10H8Cl+ 1 163.0309 3.17
165.0461 C10H10Cl+ 1 165.0466 -2.7
177.0464 C11H10Cl+ 1 177.0466 -1.09
189.0464 C12H10Cl+ 1 189.0466 -1.08
312.0665 C14H16Cl2N3O+ 1 312.0665 -0.02
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
57.057 1399.8 4
65.0384 3002.7 9
67.054 1116.3 3
70.0399 331208.7 999
70.065 45976.8 138
83.0493 1454.5 4
85.0885 1964 5
98.06 2902.3 8
101.0149 1693 5
115.0542 2032.9 6
125.0153 220399.8 664
129.0696 1370.6 4
139.031 13743.1 41
142.0777 7257.3 21
144.0932 2407.8 7
149.0153 2775 8
151.031 12234.6 36
153.07 9108.1 27
154.0778 15444.8 46
155.0258 1411.5 4
158.976 3563.3 10
163.0314 2986.6 9
165.0461 1950.9 5
177.0464 3231.8 9
189.0464 4408 13
312.0665 1213.3 3
//
