ACCESSION: MSBNK-Eawag-EQ358203
RECORD_TITLE: Uniconazole; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 3582
CH$NAME: Uniconazole
CH$NAME: 1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H18ClN3O
CH$EXACT_MASS: 291.11384
CH$SMILES: CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
CH$IUPAC: InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3
CH$LINK: CAS
83657-22-1
CH$LINK: PUBCHEM
CID:91737
CH$LINK: INCHIKEY
YNWVFADWVLCOPU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4941231
AC$INSTRUMENT: Q Exactive Plus 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 45 (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$CHROMATOGRAPHY: RETENTION_TIME 11.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 292.1207
MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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: splash10-00di-9210000000-c6658eedbf3898932335
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.12
57.0699 C4H9+ 1 57.0699 0.41
59.0492 C3H7O+ 1 59.0491 0.83
69.0699 C5H9+ 1 69.0699 0.48
70.04 C2H4N3+ 1 70.04 -0.34
85.0648 C5H9O+ 1 85.0648 0.45
87.0805 C5H11O+ 1 87.0804 0.44
93.07 C7H9+ 1 93.0699 0.79
96.0555 C4H6N3+ 1 96.0556 -0.77
97.0649 C6H9O+ 1 97.0648 0.91
110.0713 C5H8N3+ 1 110.0713 0.51
125.0153 C7H6Cl+ 1 125.0153 0.45
128.0619 C10H8+ 1 128.0621 -0.95
131.0488 C9H7O+ 1 131.0491 -2.38
137.0153 C8H6Cl+ 1 137.0153 0.41
138.9946 C7H4ClO+ 1 138.9945 0.22
139.0309 C8H8Cl+ 1 139.0309 0.04
141.07 C11H9+ 1 141.0699 0.52
142.0778 C11H10+ 1 142.0777 0.97
145.0648 C10H9O+ 2 145.0648 0.13
149.0154 C9H6Cl+ 1 149.0153 0.84
151.0311 C9H8Cl+ 1 151.0309 1.36
153.0104 C8H6ClO+ 1 153.0102 1.58
153.0466 C9H10Cl+ 1 153.0466 0.3
155.0602 C10H7N2+ 1 155.0604 -1.32
155.0855 C12H11+ 1 155.0855 -0.24
156.0682 C10H8N2+ 1 156.0682 -0.13
156.0933 C12H12+ 1 156.0934 -0.65
159.0802 C11H11O+ 2 159.0804 -1.52
163.0309 C10H8Cl+ 1 163.0309 0.1
165.0466 C10H10Cl+ 1 165.0466 0.58
167.0259 C9H8ClO+ 1 167.0258 0.54
169.0761 C11H9N2+ 1 169.076 0.62
169.1013 C13H13+ 1 169.1012 0.67
170.109 C13H14+ 1 170.109 0.05
173.0961 C12H13O+ 2 173.0961 0.28
176.0384 C11H9Cl+ 1 176.0387 -2.04
177.0466 C11H10Cl+ 1 177.0466 0.37
179.0622 C11H12Cl+ 1 179.0622 0.09
181.0415 C10H10ClO+ 1 181.0415 -0.05
182.0713 C11H8N3+ 1 182.0713 0.31
183.0791 C11H9N3+ 1 183.0791 -0.1
188.1197 C13H16O+ 2 188.1196 0.5
190.0543 C12H11Cl+ 1 190.0544 -0.21
191.037 C10H8ClN2+ 2 191.0371 -0.48
191.0621 C12H12Cl+ 1 191.0622 -0.44
192.0323 C9H7ClN3+ 2 192.0323 -0.27
196.087 C12H10N3+ 1 196.0869 0.29
205.0779 C13H14Cl+ 1 205.0779 0.32
206.0484 C10H9ClN3+ 3 206.048 2.03
218.0481 C11H9ClN3+ 2 218.048 0.54
231.0558 C12H10ClN3+ 2 231.0558 0.23
232.0638 C12H11ClN3+ 3 232.0636 0.9
234.0427 C11H9ClN3O+ 1 234.0429 -0.54
235.0508 C11H10ClN3O+ 1 235.0507 0.38
236.0584 C11H11ClN3O+ 1 236.0585 -0.28
244.0637 C13H11ClN3+ 1 244.0636 0.36
274.1107 C15H17ClN3+ 1 274.1106 0.5
292.1212 C15H19ClN3O+ 1 292.1211 0.35
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
55.0542 564029.2 1
57.0699 8197389 14
59.0492 1264612.5 2
69.0699 3802063 6
70.04 549219136 999
85.0648 590294 1
87.0805 6164900 11
93.07 2199584 4
96.0555 574275.4 1
97.0649 1423640.5 2
110.0713 564729.2 1
125.0153 40214108 73
128.0619 1198247.9 2
131.0488 778294.7 1
137.0153 6586111.5 11
138.9946 17058866 31
139.0309 3498413 6
141.07 1011893.6 1
142.0778 4885885.5 8
145.0648 880706.5 1
149.0154 714006.9 1
151.0311 1364498.6 2
153.0104 891290.4 1
153.0466 747982.2 1
155.0602 606752 1
155.0855 1435931.6 2
156.0682 687537.4 1
156.0933 591603.9 1
159.0802 870641 1
163.0309 4764381 8
165.0466 1323116.4 2
167.0259 1676818.5 3
169.0761 1034845.9 1
169.1013 1562022.5 2
170.109 16248599 29
173.0961 603472.6 1
176.0384 1068655.9 1
177.0466 7496816.5 13
179.0622 1283433.1 2
181.0415 1389877.9 2
182.0713 3027168.5 5
183.0791 2081610.4 3
188.1197 1182987.5 2
190.0543 2799020 5
191.037 1610782 2
191.0621 1845880.2 3
192.0323 2096091.2 3
196.087 1139968.8 2
205.0779 6528735.5 11
206.0484 619452.2 1
218.0481 12114727 22
231.0558 1996646.8 3
232.0638 3537246.2 6
234.0427 711017.6 1
235.0508 4310176 7
236.0584 1830505.6 3
244.0637 1507012.6 2
274.1107 3211069 5
292.1212 46646576 84
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