ACCESSION: MSBNK-Athens_Univ-AU258104
RECORD_TITLE: Prothioconazole-desthio; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2581
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: 311.0592175
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: PUBCHEM
CID:119361
CH$LINK: INCHIKEY
HHUQPWODPBDTLI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
106612
CH$LINK: COMPTOX
DTXSID3044338
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.459 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 312.0661
MS$FOCUSED_ION: PRECURSOR_M/Z 312.0665
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-004i-0900000000-fa393e99cd781c5e6b50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0535 C9H7+ 3 115.0542 -6.63
116.061 Cl2H16NO+ 3 116.0603 5.31
125.0146 C7H6Cl+ 2 125.0153 -4.97
126.0174 C6[13]CH6Cl+ 1 126.0192 -14.07
127.0113 C7H6[37]Cl+ 1 127.0129 -12.18
128.0146 C4H10Cl2+ 3 128.0154 -6.33
128.0604 CH16Cl2NO+ 3 128.0603 0.24
129.069 C10H9+ 2 129.0699 -6.43
130.0758 C2H13ClN3O+ 2 130.0742 12.52
130.1211 C7H16NO+ 1 130.1226 -12.01
137.014 C9HN2+ 3 137.0134 3.9
139.0293 C8H8Cl+ 3 139.0309 -11.74
140.0333 C7[13]CH8Cl+ 1 140.0348 -11.03
141.0278 C8H8[37]Cl+ 1 141.0285 -4.78
141.0693 C11H9+ 2 141.0699 -4.05
142.0764 C11H10+ 2 142.0777 -9
143.0824 C3H14ClN3O+ 2 143.082 3.03
144.092 C11H12+ 2 144.0934 -9.29
149.014 C10HN2+ 3 149.0134 3.71
151.0293 C9H8Cl+ 3 151.0309 -10.43
152.0608 C3H16Cl2NO+ 3 152.0603 3.07
153.027 C9H8[37]Cl+ 1 153.0285 -10.09
153.0684 C12H9+ 2 153.0699 -9.79
154.0762 C12H10+ 2 154.0777 -9.81
155.025 C6H6ClN3+ 4 155.0245 3.57
155.0585 CH15Cl2N3O+ 3 155.0587 -1.21
155.0815 C11[13]CH10+ 1 155.0816 -0.68
158.9754 C8ClN2+ 2 158.9745 5.8
160.9717 C8[37]ClN2+ 1 160.9721 -2.47
162.0216 C2H10Cl2N3O+ 3 162.0195 12.45
163.0295 C11H3N2+ 3 163.0291 2.62
164.0172 C2H10Cl[37]ClN3O+ 1 164.0171 0.48
165.0689 C13H9+ 2 165.0699 -5.8
169.0744 C11H9N2+ 2 169.076 -9.43
172.0257 C6H7ClN3O+ 2 172.0272 -8.54
175.0302 C11H8Cl+ 3 175.0309 -4.26
176.0374 C12H4N2+ 3 176.0369 2.58
177.0458 C11H10Cl+ 3 177.0466 -3.98
189.0199 C13H3NO+ 3 189.0209 -5.35
189.045 C4H13Cl2N3O+ 3 189.043 10.52
190.0506 C4H14Cl2N3O+ 3 190.0508 -1.31
191.0403 C4H13Cl[37]ClN3O+ 1 191.0406 -1.64
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
115.0535 3900 31
116.061 2220 17
125.0146 124128 999
126.0174 8772 70
127.0113 30684 246
128.0146 1512 12
128.0604 3900 31
129.069 4132 33
130.0758 1908 15
130.1211 856 6
137.014 1772 14
139.0293 5316 42
140.0333 736 5
141.0278 1308 10
141.0693 6396 51
142.0764 7244 58
143.0824 1852 14
144.092 1336 10
149.014 2848 22
151.0293 5632 45
152.0608 4604 37
153.027 1456 11
153.0684 10672 85
154.0762 14104 113
155.025 804 6
155.0585 1136 9
155.0815 2348 18
158.9754 1756 14
160.9717 884 7
162.0216 2064 16
163.0295 2584 20
164.0172 640 5
165.0689 736 5
169.0744 1068 8
172.0257 896 7
175.0302 744 5
176.0374 760 6
177.0458 2136 17
189.0199 656 5
189.045 3044 24
190.0506 740 5
191.0403 976 7
//
