ACCESSION: MSBNK-Eawag-EQ317605
RECORD_TITLE: Prothioconazole-desethio; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-00fr-9700000000-28cb75c730dc0b334725
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.023 C5H3+ 1 63.0229 1.48
65.0387 C5H5+ 1 65.0386 1.74
67.0544 C5H7+ 1 67.0542 2.29
70.04 C2H4N3+ 1 70.04 0.66
74.9996 C3H4Cl+ 1 74.9996 0.08
77.0386 C6H5+ 1 77.0386 -0.09
89.0386 C7H5+ 1 89.0386 0.26
90.0464 C7H6+ 1 90.0464 0.2
91.0542 C7H7+ 1 91.0542 0.04
95.049 C6H7O+ 1 95.0491 -1.28
98.9997 C5H4Cl+ 1 98.9996 0.66
102.0466 C8H6+ 1 102.0464 1.55
103.0543 C8H7+ 1 103.0542 0.32
105.0448 C6H5N2+ 1 105.0447 1.19
113.0155 C6H6Cl+ 1 113.0153 1.82
115.0543 C9H7+ 1 115.0542 0.46
116.0621 C9H8+ 1 116.0621 0.42
125.0153 C7H6Cl+ 1 125.0153 0.61
128.062 C10H8+ 1 128.0621 -0.25
129.0699 C10H9+ 1 129.0699 0.18
130.0779 C10H10+ 1 130.0777 1.37
137.0154 C8H6Cl+ 1 137.0153 0.99
139.0309 C8H8Cl+ 1 139.0309 0.33
141.0699 C11H9+ 1 141.0699 0.17
142.0778 C11H10+ 1 142.0777 0.76
143.0607 C9H7N2+ 1 143.0604 2.06
149.0153 C9H6Cl+ 1 149.0153 0.51
151.0312 C9H8Cl+ 1 151.0309 1.69
152.062 C12H8+ 1 152.0621 -0.27
153.07 C12H9+ 1 153.0699 0.48
154.0777 C12H10+ 1 154.0777 0.12
155.0604 C10H7N2+ 1 155.0604 0.29
155.0856 C12H11+ 1 155.0855 0.34
158.9761 C7H5Cl2+ 1 158.9763 -1.21
162.023 C10H7Cl+ 1 162.0231 -0.37
163.0312 C10H8Cl+ 1 163.0309 1.63
189.0466 C12H10Cl+ 1 189.0466 0.03
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
63.023 892671.4 2
65.0387 2962324.4 9
67.0544 1208537.6 3
70.04 306278498.9 999
74.9996 1444153.2 4
77.0386 684532.3 2
89.0386 13948974.4 45
90.0464 2886483.8 9
91.0542 1092666.9 3
95.049 967815.7 3
98.9997 5591512.5 18
102.0466 1125198.4 3
103.0543 9221675.2 30
105.0448 609017.2 1
113.0155 525980.6 1
115.0543 6819578.9 22
116.0621 8419139.2 27
125.0153 196096390.1 639
128.062 4177834.4 13
129.0699 3912111.9 12
130.0779 1351225.1 4
137.0154 1447419.6 4
139.0309 2681312.8 8
141.0699 4469749.4 14
142.0778 6193018.2 20
143.0607 322003.4 1
149.0153 2596258.1 8
151.0312 1641713.9 5
152.062 4008162.5 13
153.07 9369835.8 30
154.0777 6668507.2 21
155.0604 1021765.7 3
155.0856 1035224.7 3
158.9761 1456361.4 4
162.023 2001586.7 6
163.0312 628702.3 2
189.0466 559081.5 1
//
