ACCESSION: MSBNK-Eawag-EQ358205
RECORD_TITLE: Uniconazole; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-9200000000-92df533072c0cad8966a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.36
55.0542 C4H7+ 1 55.0542 -0.67
57.0699 C4H9+ 1 57.0699 0.41
59.0491 C3H7O+ 1 59.0491 0.15
69.0699 C5H9+ 1 69.0699 0.48
70.04 C2H4N3+ 1 70.04 -0.19
77.0384 C6H5+ 1 77.0386 -2.42
86.9996 C4H4Cl+ 1 86.9996 -0.28
87.0805 C5H11O+ 1 87.0804 0.44
89.0386 C7H5+ 1 89.0386 0.04
91.0543 C7H7+ 1 91.0542 0.48
93.07 C7H9+ 1 93.0699 0.89
95.0491 C6H7O+ 1 95.0491 -0.33
98.9997 C5H4Cl+ 1 98.9996 0.46
102.0464 C8H6+ 1 102.0464 0.18
103.0542 C8H7+ 1 103.0542 0.13
105.0448 C6H5N2+ 1 105.0447 0.43
115.0542 C9H7+ 1 115.0542 0.03
116.0621 C9H8+ 1 116.0621 0.33
117.0699 C9H9+ 1 117.0699 -0.14
125.0153 C7H6Cl+ 1 125.0153 0.45
128.062 C10H8+ 1 128.0621 -0.25
129.0101 C6H6ClO+ 1 129.0102 -0.46
129.0449 C8H5N2+ 1 129.0447 1.05
129.0699 C10H9+ 1 129.0699 0.18
130.0777 C10H10+ 1 130.0777 0.29
131.0491 C9H7O+ 2 131.0491 -0.16
132.0571 C9H8O+ 2 132.057 0.63
137.0153 C8H6Cl+ 1 137.0153 0.41
138.9946 C7H4ClO+ 1 138.9945 0.3
139.0058 C6H4ClN2+ 2 139.0058 -0.02
139.0309 C8H8Cl+ 1 139.0309 0.18
141.0699 C11H9+ 1 141.0699 0.02
142.0778 C11H10+ 1 142.0777 0.48
145.0649 C10H9O+ 2 145.0648 0.75
146.0727 C10H10O+ 2 146.0726 0.37
149.0153 C9H6Cl+ 1 149.0153 0.04
151.0309 C9H8Cl+ 1 151.0309 0.24
153.0698 C12H9+ 1 153.0699 -0.63
154.0777 C12H10+ 1 154.0777 -0.27
155.0603 C10H7N2+ 1 155.0604 -0.22
155.0855 C12H11+ 1 155.0855 0.02
156.0681 C10H8N2+ 1 156.0682 -0.89
157.0635 C9H7N3+ 1 157.0634 0.33
159.0804 C11H11O+ 2 159.0804 -0.26
163.031 C10H8Cl+ 1 163.0309 0.77
169.0762 C11H9N2+ 1 169.076 0.8
169.101 C13H13+ 1 169.1012 -0.87
170.109 C13H14+ 1 170.109 -0.19
173.0962 C12H13O+ 2 173.0961 0.74
175.0309 C11H8Cl+ 1 175.0309 -0.08
176.039 C11H9Cl+ 1 176.0387 1.65
182.0714 C11H8N3+ 1 182.0713 0.47
183.0791 C11H9N3+ 1 183.0791 -0.1
190.0544 C12H11Cl+ 1 190.0544 0
196.0871 C12H10N3+ 1 196.0869 0.69
230.0479 C12H9ClN3+ 2 230.048 -0.14
244.0635 C13H11ClN3+ 1 244.0636 -0.21
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
53.0022 527892.4 1
55.0542 1076042.8 2
57.0699 7213502 15
59.0491 614529.2 1
69.0699 8209940 17
70.04 462041120 999
77.0384 782616.1 1
86.9996 640956.2 1
87.0805 2304384.5 4
89.0386 2023153.9 4
91.0543 2156988 4
93.07 829870.4 1
95.0491 625558.2 1
98.9997 882811.1 1
102.0464 2545176.2 5
103.0542 4357746.5 9
105.0448 511088.5 1
115.0542 1964289 4
116.0621 1213734.9 2
117.0699 588774.1 1
125.0153 46573644 100
128.062 5812339.5 12
129.0101 1721130.4 3
129.0449 1119156 2
129.0699 2079882.1 4
130.0777 698663.1 1
131.0491 1905530.6 4
132.0571 973852.4 2
137.0153 3870731.8 8
138.9946 8343847.5 18
139.0058 6226176 13
139.0309 1632636 3
141.0699 4624178.5 9
142.0778 7734399 16
145.0649 1702661.8 3
146.0727 591830.6 1
149.0153 2075953.5 4
151.0309 517491.7 1
153.0698 992554.5 2
154.0777 892958.9 1
155.0603 3370899.5 7
155.0855 14733660 31
156.0681 1213554.4 2
157.0635 1394502.8 3
159.0804 745234.7 1
163.031 1114092 2
169.0762 1075901.2 2
169.101 903321.7 1
170.109 2984086.5 6
173.0962 581907.2 1
175.0309 931397.4 2
176.039 982757.4 2
182.0714 882693 1
183.0791 2852478.8 6
190.0544 1094824.9 2
196.0871 859069.9 1
230.0479 627326.4 1
244.0635 880728.2 1
//
