ACCESSION: MSBNK-Athens_Univ-AU258105
RECORD_TITLE: Prothioconazole-desthio; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 10.451 min
AC$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 312.0664
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$SPLASH: splash10-004i-0900000000-d2898bf8281f8e04af3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.053 Cl2H15NO+ 3 115.0525 4.03
116.0607 Cl2H16NO+ 3 116.0603 3.29
125.0144 C7H6Cl+ 2 125.0153 -6.53
126.0179 C6[13]CH6Cl+ 1 126.0192 -10.34
126.0445 CH14Cl2NO+ 3 126.0447 -1.56
127.0114 C7H6[37]Cl+ 1 127.0129 -11.3
127.0529 CH15Cl2NO+ 3 127.0525 3.16
128.015 C4H10Cl2+ 3 128.0154 -3.1
128.0612 CH16Cl2NO+ 3 128.0603 6.6
129.0681 C10H9+ 2 129.0699 -13.56
130.0771 C10H10+ 2 130.0777 -4.95
137.0147 Cl2H9N3O+ 3 137.0117 21.87
139.0106 H9Cl[37]ClN3O+ 1 139.0093 9.19
139.0301 C8H8Cl+ 3 139.0309 -5.92
141.069 C11H9+ 2 141.0699 -6.15
142.0762 C11H10+ 2 142.0777 -10.7
143.0806 C10[13]CH10+ 1 143.0816 -7.12
145.0646 C10H9O+ 3 145.0648 -1.32
149.0139 C9H6Cl+ 3 149.0153 -9.32
151.0114 C9H6[37]Cl+ 1 151.0129 -9.61
151.0287 C10H3N2+ 3 151.0291 -2.32
152.0609 C3H16Cl2NO+ 3 152.0603 3.37
153.0682 C12H9+ 2 153.0699 -10.95
154.0756 C4H13ClN3O+ 2 154.0742 9.58
155.0592 CH15Cl2N3O+ 3 155.0587 3.28
155.0829 C4H14ClN3O+ 2 155.082 5.93
158.9749 C7H5Cl2+ 2 158.9763 -8.78
160.9717 C7H5Cl[37]Cl+ 1 160.9739 -13.55
162.0218 C10H7Cl+ 3 162.0231 -7.76
163.029 C11H3N2+ 3 163.0291 -0.2
164.0194 C10H7[37]Cl+ 1 164.0207 -7.66
172.0254 C6H7ClN3O+ 2 172.0272 -10.73
177.0447 C12H5N2+ 3 177.0447 -0.16
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
115.053 5752 50
116.0607 2424 21
125.0144 113444 999
126.0179 9252 81
126.0445 856 7
127.0114 28028 246
127.0529 1560 13
128.015 1092 9
128.0612 5812 51
129.0681 4868 42
130.0771 1460 12
137.0147 1400 12
139.0106 592 5
139.0301 2424 21
141.069 8544 75
142.0762 5804 51
143.0806 1068 9
145.0646 860 7
149.0139 3612 31
151.0114 848 7
151.0287 1372 12
152.0609 6464 56
153.0682 13648 120
154.0756 8888 78
155.0592 1236 10
155.0829 2396 21
158.9749 900 7
160.9717 624 5
162.0218 2192 19
163.029 1004 8
164.0194 644 5
172.0254 792 6
177.0447 644 5
//
