ACCESSION: MSBNK-Eawag-EQ317602
RECORD_TITLE: Prothioconazole-desethio; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3176
CH$NAME: Prothioconazole-desethio
CH$NAME: 1H-1,2,4-Triazole-1-ethanol, alpha-(1-chlorocyclopropyl)-alpha-((2-chlorophenyl)methyl)-
CH$NAME: 2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15Cl2N3O
CH$EXACT_MASS: 311.05922
CH$SMILES: Clc1ccccc1CC(O)(C2(Cl)CC2)Cn3ncnc3
CH$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: PUBCHEM
CID:119361
CH$LINK: INCHIKEY
HHUQPWODPBDTLI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
106612
CH$LINK: COMPTOX
DTXSID3044338
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 312.0669
MS$FOCUSED_ION: PRECURSOR_M/Z 312.0665
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03k9-8309000000-54746b788587b5cea407
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 2.05
67.0543 C5H7+ 1 67.0542 1.39
70.04 C2H4N3+ 1 70.04 0.23
83.0491 C5H7O+ 1 83.0491 -0.5
101.0153 C5H6Cl+ 1 101.0153 0.55
103.031 C5H8Cl+ 1 103.0309 0.64
113.0153 C6H6Cl+ 1 113.0153 0.14
125.0152 C7H6Cl+ 1 125.0153 -0.03
139.0309 C8H8Cl+ 1 139.0309 -0.18
142.0778 C11H10+ 1 142.0777 0.55
143.0856 C11H11+ 1 143.0855 0.44
144.0934 C11H12+ 1 144.0934 0.68
149.0153 C9H6Cl+ 1 149.0153 0.44
151.031 C9H8Cl+ 1 151.0309 0.57
153.0699 C12H9+ 1 153.0699 -0.11
154.0777 C12H10+ 1 154.0777 0.25
155.0259 C8H8ClO+ 2 155.0258 0.33
158.9764 C7H5Cl2+ 1 158.9763 0.81
163.0308 C10H8Cl+ 1 163.0309 -0.64
165.0466 C10H10Cl+ 1 165.0466 0.22
177.0466 C11H10Cl+ 1 177.0466 0.26
179.0621 C11H12Cl+ 1 179.0622 -0.47
189.0467 C12H10Cl+ 1 189.0466 0.66
196.9921 C10H7Cl2+ 1 196.9919 0.7
225.0231 C12H11Cl2+ 1 225.0232 -0.36
294.0562 C14H14Cl2N3+ 1 294.0559 0.92
312.0666 C14H16Cl2N3O+ 1 312.0665 0.18
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
65.0387 295782.1 1
67.0543 632671.1 2
70.04 268782203.6 909
83.0491 942940.5 3
101.0153 803450.9 2
103.031 311314.1 1
113.0153 1194137.5 4
125.0152 56878757.8 192
139.0309 4827610 16
142.0778 661216 2
143.0856 523082.8 1
144.0934 598715.9 2
149.0153 740318 2
151.031 4866205.2 16
153.0699 2076688.3 7
154.0777 2866955.9 9
155.0259 1030030.8 3
158.9764 1733789.3 5
163.0308 1477007.7 4
165.0466 948347.8 3
177.0466 2684539.2 9
179.0621 1512938.9 5
189.0467 11799390.1 39
196.9921 987327.1 3
225.0231 1903804.7 6
294.0562 345241.8 1
312.0666 295122154.1 999
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