ACCESSION: MSBNK-Athens_Univ-AU258103
RECORD_TITLE: Prothioconazole-desthio; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 10.483 min
AC$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 312.0662
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$SPLASH: splash10-004i-0901000000-19f649f1b0bbe5054a00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0532 Cl2H15NO+ 3 115.0525 6
116.0602 Cl2H16NO+ 3 116.0603 -1.37
125.0143 C7H6Cl+ 2 125.0153 -8.02
126.0176 C6[13]CH6Cl+ 1 126.0192 -12.56
127.011 C7H6[37]Cl+ 1 127.0129 -14.52
128.0143 C5H5ClN2+ 3 128.0136 5.36
128.0614 C10H8+ 3 128.0621 -4.77
129.0694 C10H9+ 2 129.0699 -3.76
130.076 C10H10+ 2 130.0777 -13.41
130.1217 C7H16NO+ 1 130.1226 -7.08
137.0141 C9HN2+ 3 137.0134 5.06
139.0294 C8H8Cl+ 3 139.0309 -10.69
140.0331 C7[13]CH8Cl+ 1 140.0348 -11.84
141.0269 C8H8[37]Cl+ 1 141.0285 -11.35
141.0686 C11H9+ 2 141.0699 -9.12
142.0763 C11H10+ 2 142.0777 -9.93
143.0829 C3H14ClN3O+ 2 143.082 6.42
144.0915 C3H15ClN3O+ 2 144.0898 11.44
149.0138 C9H6Cl+ 3 149.0153 -9.99
151.0109 C9H6[37]Cl+ 1 151.0129 -12.65
151.0295 C9H8Cl+ 3 151.0309 -9.39
152.0331 C8[13]CH8Cl+ 1 152.0348 -11.28
152.0609 C3H16Cl2NO+ 3 152.0603 3.35
153.0267 C9H8[37]Cl+ 1 153.0285 -11.97
153.0686 C12H9+ 2 153.0699 -8.46
154.076 C12H10+ 2 154.0777 -11.3
155.0237 C9H3N2O+ 4 155.024 -2.17
155.0579 CH15Cl2N3O+ 2 155.0587 -5.14
155.0804 C11[13]CH10+ 1 155.0816 -7.67
158.9742 C8ClN2+ 2 158.9745 -1.41
160.9723 C8[37]ClN2+ 1 160.9721 1.37
162.0225 C10H7Cl+ 3 162.0231 -3.86
163.0297 C10H8Cl+ 3 163.0309 -7.18
165.0271 C10H8[37]Cl+ 1 165.0285 -8.53
165.0446 C11H5N2+ 3 165.0447 -1.01
165.0688 C13H9+ 2 165.0699 -6.74
166.0756 C5H13ClN3O+ 2 166.0742 8.64
169.0737 C11H9N2+ 2 169.076 -13.52
171.0434 C9H5N3O+ 3 171.0427 3.74
176.0373 C12H4N2+ 3 176.0369 2.16
177.0458 C11H10Cl+ 3 177.0466 -4.34
179.0432 C11H10[37]Cl+ 1 179.0442 -5.09
179.0595 C3H15Cl2N3O+ 3 179.0587 4.79
181.0565 C3H15Cl[37]ClN3O+ 1 181.0563 1.27
181.0772 C11H14Cl+ 2 181.0779 -3.49
183.0573 C10H12ClO+ 4 183.0571 0.82
185.0745 C10H14ClO+ 3 185.0728 9.14
187.0571 C6H15Cl2NO+ 1 187.0525 24.62
189.0451 C12H10Cl+ 3 189.0466 -7.61
190.0504 C11[13]CH10Cl+ 1 190.0505 -0.43
191.0427 C12H10[37]Cl+ 1 191.0442 -7.73
225.0222 C13H6ClN2+ 2 225.0214 3.51
312.066 C14H16Cl2N3O+ 1 312.0665 -1.49
313.0689 C13[13]CH16Cl2N3O+ 1 313.0704 -4.74
314.0625 C14H16Cl[37]ClN3O+ 1 314.0641 -5.05
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
115.0532 2068 21
116.0602 960 9
125.0143 97028 999
126.0176 7516 77
127.011 21076 216
128.0143 1068 10
128.0614 1496 15
129.0694 1776 18
130.076 956 9
130.1217 1092 11
137.0141 1288 13
139.0294 7992 82
140.0331 964 9
141.0269 2692 27
141.0686 2456 25
142.0763 6076 62
143.0829 2224 22
144.0915 2884 29
149.0138 2280 23
151.0109 524 5
151.0295 8004 82
152.0331 956 9
152.0609 1228 12
153.0267 1752 18
153.0686 8780 90
154.076 13496 138
155.0237 1580 16
155.0579 544 5
155.0804 1428 14
158.9742 2364 24
160.9723 1280 13
162.0225 1412 14
163.0297 2744 28
165.0271 688 7
165.0446 1560 16
165.0688 4444 45
166.0756 1256 12
169.0737 804 8
171.0434 556 5
176.0373 520 5
177.0458 4256 43
179.0432 1116 11
179.0595 1900 19
181.0565 552 5
181.0772 948 9
183.0573 548 5
185.0745 1044 10
187.0571 2720 28
189.0451 9248 95
190.0504 1828 18
191.0427 1960 20
225.0222 688 7
312.066 17436 179
313.0689 2960 30
314.0625 10840 111
//
