ACCESSION: MSBNK-Athens_Univ-AU258106
RECORD_TITLE: Prothioconazole-desthio; LC-ESI-QTOF; MS2; CE: Ramp 21.8-32.8 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 Ramp 21.8-32.8 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$CHROMATOGRAPHY: RETENTION_TIME 10.486 min
AC$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 316.1075
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$SPLASH: splash10-03k9-8709000000-a0a531abd7642f131a3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0381 C5H5+ 1 65.0386 -7.13
70.0397 C2H4N3+ 2 70.04 -4
71.0368 C2H4N2[15]N+ 1 71.0376 -11.19
71.0426 C[13]CH4N3+ 1 71.0439 -18.47
115.0539 C9H7+ 2 115.0542 -3.25
125.0147 C7H6Cl+ 2 125.0153 -4.09
126.0177 C6[13]CH6Cl+ 1 126.0192 -11.56
127.0115 C7H6[37]Cl+ 1 127.0129 -10.77
130.1222 C7H16NO+ 1 130.1226 -3.51
139.0299 C8H8Cl+ 3 139.0309 -7.31
141.027 C8H8[37]Cl+ 1 141.0285 -10.35
142.0765 C11H10+ 2 142.0777 -8.31
143.0847 C11H11+ 2 143.0855 -5.59
144.0913 C3H15ClN3O+ 2 144.0898 10
149.0142 C10HN2+ 3 149.0134 5.21
151.0299 C9H8Cl+ 3 151.0309 -6.97
152.0612 C3H16Cl2NO+ 3 152.0603 5.49
153.0271 C9H8[37]Cl+ 1 153.0285 -9.33
153.0689 C12H9+ 2 153.0699 -6.29
154.0759 C12H10+ 2 154.0777 -11.39
155.0258 C8H8ClO+ 4 155.0258 -0.01
155.0797 C11[13]CH10+ 1 155.0816 -12.59
158.9746 C8ClN2+ 2 158.9745 1.14
163.0294 C11H3N2+ 3 163.0291 2.26
165.0687 C13H9+ 2 165.0699 -6.84
166.0762 C12[13]CH9+ 1 166.0738 14.58
171.042 C9H5N3O+ 3 171.0427 -4.21
177.0457 C11H10Cl+ 3 177.0466 -4.81
179.0612 C12H7N2+ 3 179.0604 4.47
185.0745 C10H14ClO+ 3 185.0728 9.33
189.0456 C12H10Cl+ 3 189.0466 -5.13
190.0491 C11[13]CH10Cl+ 1 190.0505 -7.11
191.042 C12H10[37]Cl+ 1 191.0442 -11.08
205.068 C12H12ClN+ 2 205.0653 13.22
247.0728 C14H14ClNO+ 1 247.0758 -12.29
312.0669 C14H16Cl2N3O+ 1 312.0665 1.24
313.0693 C13[13]CH16Cl2N3O+ 1 313.0704 -3.37
314.0639 C14H16Cl[37]ClN3O+ 1 314.0641 -0.47
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
65.0381 1100 6
70.0397 173264 999
71.0368 1864 10
71.0426 3824 22
115.0539 892 5
125.0147 69456 400
126.0177 4864 28
127.0115 17156 98
130.1222 1392 8
139.0299 6360 36
141.027 1412 8
142.0765 2684 15
143.0847 1064 6
144.0913 1176 6
149.0142 912 5
151.0299 5832 33
152.0612 1304 7
153.0271 1212 6
153.0689 4100 23
154.0759 7356 42
155.0258 1096 6
155.0797 912 5
158.9746 1064 6
163.0294 2432 14
165.0687 10984 63
166.0762 1716 9
171.042 1172 6
177.0457 2580 14
179.0612 1224 7
185.0745 2432 14
189.0456 6132 35
190.0491 1240 7
191.042 1796 10
205.068 1244 7
247.0728 1448 8
312.0669 101572 585
313.0693 18228 105
314.0639 81020 467
//
