ACCESSION: MSBNK-Eawag-EQ317604
RECORD_TITLE: Prothioconazole-desethio; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-00fr-9600000000-9318a0e267c43354dc67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0337 C3H5O+ 1 57.0335 3.49
65.0387 C5H5+ 1 65.0386 1.28
67.0543 C5H7+ 1 67.0542 1.69
70.04 C2H4N3+ 1 70.04 0.52
74.9996 C3H4Cl+ 1 74.9996 -0.59
83.0492 C5H7O+ 1 83.0491 0.35
89.0152 C4H6Cl+ 1 89.0153 -0.27
89.0385 C7H5+ 1 89.0386 -0.52
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 -0.51
95.0492 C6H7O+ 2 95.0491 0.83
98.9995 C5H4Cl+ 1 98.9996 -1.15
101.0154 C5H6Cl+ 1 101.0153 1.34
103.0542 C8H7+ 1 103.0542 0.23
113.0152 C6H6Cl+ 1 113.0153 -0.13
115.0543 C9H7+ 1 115.0542 0.46
116.0621 C9H8+ 1 116.0621 0.16
119.0492 C8H7O+ 2 119.0491 0.58
125.0153 C7H6Cl+ 1 125.0153 0.45
128.062 C10H8+ 1 128.0621 -0.4
129.0699 C10H9+ 1 129.0699 0.1
130.0778 C10H10+ 1 130.0777 0.83
137.0153 C8H6Cl+ 1 137.0153 0.63
138.9946 C7H4ClO+ 2 138.9945 0.3
139.0309 C8H8Cl+ 1 139.0309 0.04
141.0699 C11H9+ 1 141.0699 -0.05
142.0778 C11H10+ 1 142.0777 0.55
143.0604 C9H7N2+ 1 143.0604 0.25
143.0857 C11H11+ 1 143.0855 1.07
144.0934 C11H12+ 1 144.0934 0.33
149.0153 C9H6Cl+ 1 149.0153 0.11
151.0309 C9H8Cl+ 1 151.0309 0.24
152.0621 C12H8+ 1 152.0621 0.52
153.0699 C12H9+ 1 153.0699 -0.04
154.0777 C12H10+ 1 154.0777 0.12
155.0605 C10H7N2+ 1 155.0604 0.49
155.0856 C12H11+ 1 155.0855 0.21
158.9763 C7H5Cl2+ 1 158.9763 0.24
162.023 C10H7Cl+ 1 162.0231 -0.8
163.0309 C10H8Cl+ 1 163.0309 0.22
165.0467 C10H10Cl+ 1 165.0466 0.7
169.0761 C11H9N2+ 1 169.076 0.5
177.0467 C11H10Cl+ 1 177.0466 0.94
189.0468 C12H10Cl+ 1 189.0466 1.25
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
57.0337 402076.9 1
65.0387 2927860 8
67.0543 876051.6 2
70.04 334395464.5 999
74.9996 1199428 3
83.0492 636386.3 1
89.0152 826755 2
89.0385 3713286.5 11
90.0464 587527.3 1
91.0542 961750.9 2
95.0492 699374.1 2
98.9995 1224158.6 3
101.0154 646495.1 1
103.0542 6234881.8 18
113.0152 649708.7 1
115.0543 4445836.4 13
116.0621 5314580.7 15
119.0492 793594 2
125.0153 180017183.7 537
128.062 2298336.5 6
129.0699 2483723.6 7
130.0778 1632597.1 4
137.0153 1674984.2 5
138.9946 596741.9 1
139.0309 7998344.1 23
141.0699 2082189.4 6
142.0778 6008737.9 17
143.0604 641110.4 1
143.0857 789052.8 2
144.0934 1842427.8 5
149.0153 2385636.4 7
151.0309 5499669.5 16
152.0621 1819156.2 5
153.0699 6905095.9 20
154.0777 10906973.7 32
155.0605 695334 2
155.0856 656409.4 1
158.9763 1317989.6 3
162.023 1789924.7 5
163.0309 1829159.9 5
165.0467 603913.6 1
169.0761 548222.9 1
177.0467 1085045.9 3
189.0468 1823374.9 5
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