ACCESSION: MSBNK-Eawag-EQ317603
RECORD_TITLE: Prothioconazole-desethio; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-00di-9500000000-85deba3c3d134f489cda
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.82
67.0544 C5H7+ 1 67.0542 2.14
70.04 C2H4N3+ 1 70.04 0.38
74.9997 C3H4Cl+ 1 74.9996 1.28
83.0492 C5H7O+ 1 83.0491 0.35
89.0153 C4H6Cl+ 1 89.0153 0.4
89.0386 C7H5+ 1 89.0386 0.26
101.0153 C5H6Cl+ 1 101.0153 0.65
103.0542 C8H7+ 1 103.0542 -0.16
113.0153 C6H6Cl+ 1 113.0153 0.85
115.0543 C9H7+ 1 115.0542 0.29
116.0621 C9H8+ 1 116.0621 0.42
119.0491 C8H7O+ 2 119.0491 -0.26
125.0153 C7H6Cl+ 1 125.0153 0.45
128.0619 C10H8+ 1 128.0621 -1.42
129.07 C10H9+ 1 129.0699 0.72
130.0778 C10H10+ 1 130.0777 0.6
137.0153 C8H6Cl+ 1 137.0153 0.48
139.0309 C8H8Cl+ 1 139.0309 -0.1
141.0698 C11H9+ 1 141.0699 -0.4
142.0779 C11H10+ 1 142.0777 1.25
143.0858 C11H11+ 1 143.0855 1.63
144.0934 C11H12+ 1 144.0934 0.06
149.0153 C9H6Cl+ 1 149.0153 0.24
151.031 C9H8Cl+ 1 151.0309 0.43
153.0699 C12H9+ 1 153.0699 0.41
154.0777 C12H10+ 1 154.0777 -0.01
155.0259 C8H8ClO+ 2 155.0258 0.26
158.9762 C7H5Cl2+ 1 158.9763 -0.2
162.023 C10H7Cl+ 1 162.0231 -0.24
163.0307 C10H8Cl+ 1 163.0309 -1.01
165.0466 C10H10Cl+ 1 165.0466 0.15
177.0466 C11H10Cl+ 1 177.0466 0.31
179.0621 C11H12Cl+ 1 179.0622 -0.42
189.0467 C12H10Cl+ 1 189.0466 0.66
190.0546 C12H11Cl+ 1 190.0544 0.9
196.9921 C10H7Cl2+ 1 196.9919 0.7
312.0666 C14H16Cl2N3O+ 1 312.0665 0.47
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
65.0386 2025731.8 5
67.0544 1255898.8 3
70.04 370633291.9 999
74.9997 1015219.5 2
83.0492 1740548.3 4
89.0153 653299.9 1
89.0386 655339.7 1
101.0153 1231915.2 3
103.0542 1752177.3 4
113.0153 1281098.6 3
115.0543 1670223.8 4
116.0621 1488142.2 4
119.0491 553123.5 1
125.0153 139409974.4 375
128.0619 1388307.7 3
129.07 1551133.7 4
130.0778 596948.7 1
137.0153 583970.9 1
139.0309 11350647 30
141.0698 810601.6 2
142.0779 4286642 11
143.0858 1187124 3
144.0934 2033991.1 5
149.0153 1630258.3 4
151.031 11708449.9 31
153.0699 6289042.3 16
154.0777 9725813.8 26
155.0259 1765479.7 4
158.9762 2474245.7 6
162.023 788407.2 2
163.0307 2172288.5 5
165.0466 1713760.1 4
177.0466 3699493.5 9
179.0621 1359950.8 3
189.0467 8202046.1 22
190.0546 808688.8 2
196.9921 727507.8 1
312.0666 14748075.2 39
//
