ACCESSION: MSBNK-UFZ-WANA048913D9F1PH
RECORD_TITLE: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00di-9500000000-1df9f2bb4c9229f59fc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0571 C3H7N+ 1 57.0573 -4
65.0384 C5H5+ 1 65.0386 -2.45
67.0541 C5H7+ 1 67.0542 -2.13
70.0398 C2H4N3+ 1 70.04 -2.74
70.0649 C4H8N+ 1 70.0651 -2.92
83.049 C5H7O+ 1 83.0491 -1.69
85.0883 C5H11N+ 1 85.0886 -3.13
98.0602 C5H8NO+ 2 98.06 1.39
101.015 C5H6Cl+ 1 101.0153 -2.6
115.0548 C9H7+ 1 115.0542 4.95
125.0151 C7H6Cl+ 1 125.0153 -0.91
139.0308 C8H8Cl+ 1 139.0309 -0.73
142.0775 C11H10+ 1 142.0777 -1.53
143.0851 C11H11+ 1 143.0855 -3.01
144.0929 C11H12+ 1 144.0934 -3.31
149.0149 C9H6Cl+ 1 149.0153 -2.56
151.0308 C9H8Cl+ 1 151.0309 -0.92
153.0698 C12H9+ 1 153.0699 -0.47
154.0776 C12H10+ 1 154.0777 -0.77
155.0259 C8H8ClO+ 2 155.0258 0.6
158.9759 C7H5Cl2+ 1 158.9763 -2.63
163.0309 C10H8Cl+ 1 163.0309 -0.01
165.0464 C10H10Cl+ 1 165.0466 -0.75
177.0464 C11H10Cl+ 1 177.0466 -1.09
179.062 C11H12Cl+ 1 179.0622 -1.41
189.0465 C12H10Cl+ 1 189.0466 -0.03
312.0662 C14H16Cl2N3O+ 1 312.0665 -0.8
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
57.0571 2406.5 3
65.0384 3524 5
67.0541 2426.8 3
70.0398 620961.4 999
70.0649 56787 91
83.049 3895 6
85.0883 2526.6 4
98.0602 3291 5
101.015 3204.1 5
115.0548 1612.7 2
125.0151 302522.8 486
139.0308 24541.7 39
142.0775 7343.7 11
143.0851 2148.2 3
144.0929 2696.6 4
149.0149 4095.6 6
151.0308 28026.9 45
153.0698 11309.7 18
154.0776 19425.2 31
155.0259 5770.7 9
158.9759 4657.2 7
163.0309 6163.3 9
165.0464 2736.6 4
177.0464 10049.7 16
179.062 2652.7 4
189.0465 19350.4 31
312.0662 24103.5 38
//
