ACCESSION: MSBNK-Eawag-EQ358206
RECORD_TITLE: Uniconazole; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-a06dc265fa57b616ee6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.87
53.0386 C4H5+ 1 53.0386 1.01
55.0543 C4H7+ 1 55.0542 0.97
57.0699 C4H9+ 1 57.0699 0.41
59.0492 C3H7O+ 1 59.0491 1.16
63.023 C5H3+ 1 63.0229 0.53
69.0699 C5H9+ 1 69.0699 0.48
70.04 C2H4N3+ 1 70.04 -0.19
75.0229 C6H3+ 1 75.0229 -0.89
77.0385 C6H5+ 1 77.0386 -1.12
86.9996 C4H4Cl+ 1 86.9996 -0.05
87.0805 C5H11O+ 1 87.0804 0.56
89.0386 C7H5+ 1 89.0386 0.04
90.0464 C7H6+ 1 90.0464 0.54
91.0543 C7H7+ 1 91.0542 0.37
95.0492 C6H7O+ 2 95.0491 0.72
98.9996 C5H4Cl+ 1 98.9996 0.36
102.0464 C8H6+ 1 102.0464 0.28
103.0542 C8H7+ 1 103.0542 0.03
104.0621 C8H8+ 1 104.0621 0.27
105.0448 C6H5N2+ 1 105.0447 0.81
110.9995 C6H4Cl+ 1 110.9996 -0.67
115.0543 C9H7+ 1 115.0542 0.46
116.0621 C9H8+ 1 116.0621 0.33
117.0699 C9H9+ 1 117.0699 -0.23
125.0153 C7H6Cl+ 1 125.0153 0.53
127.054 C10H7+ 1 127.0542 -1.55
128.0495 C9H6N+ 1 128.0495 0.19
128.062 C10H8+ 1 128.0621 -0.09
129.0101 C6H6ClO+ 1 129.0102 -0.3
129.0448 C8H5N2+ 1 129.0447 0.58
129.0573 C9H7N+ 1 129.0573 0.3
129.0699 C10H9+ 1 129.0699 0.18
130.0778 C10H10+ 1 130.0777 0.91
131.0491 C9H7O+ 2 131.0491 -0.54
132.0569 C9H8O+ 2 132.057 -0.35
137.0153 C8H6Cl+ 1 137.0153 0.11
138.9946 C7H4ClO+ 1 138.9945 0.3
139.0058 C6H4ClN2+ 2 139.0058 0.06
139.031 C8H8Cl+ 1 139.0309 0.47
141.0699 C11H9+ 1 141.0699 -0.05
142.0778 C11H10+ 1 142.0777 0.76
145.0648 C10H9O+ 2 145.0648 0.34
149.0153 C9H6Cl+ 1 149.0153 0.31
153.0699 C12H9+ 1 153.0699 -0.04
154.0778 C12H10+ 1 154.0777 0.7
155.0604 C10H7N2+ 1 155.0604 0.29
155.0855 C12H11+ 1 155.0855 0.02
156.068 C10H8N2+ 1 156.0682 -1.09
157.0635 C9H7N3+ 1 157.0634 0.45
158.0725 C11H10O+ 2 158.0726 -0.67
162.0229 C10H7Cl+ 1 162.0231 -1.42
164.0262 C9H7ClN+ 2 164.0262 0.35
169.076 C11H9N2+ 1 169.076 -0.03
169.101 C13H13+ 1 169.1012 -0.87
175.0309 C11H8Cl+ 1 175.0309 0.15
183.079 C11H9N3+ 1 183.0791 -0.27
230.0479 C12H9ClN3+ 2 230.048 -0.35
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
53.0023 794552.2 1
53.0386 663568.5 1
55.0543 939342.6 2
57.0699 5538972.5 12
59.0492 1020676.8 2
63.023 538321.7 1
69.0699 5924223 13
70.04 453140096 999
75.0229 1704775.6 3
77.0385 1475395.8 3
86.9996 761522.6 1
87.0805 802904.8 1
89.0386 7980274.5 17
90.0464 1662173.5 3
91.0543 2112680.5 4
95.0492 1355050.1 2
98.9996 2922585 6
102.0464 4183393.5 9
103.0542 5634013.5 12
104.0621 509589.9 1
105.0448 1123643.6 2
110.9995 962611.5 2
115.0543 5359741 11
116.0621 2002942.9 4
117.0699 846710.2 1
125.0153 46417524 102
127.054 923949.7 2
128.0495 711542.8 1
128.062 6305682.5 13
129.0101 3513046.2 7
129.0448 1772405 3
129.0573 678749.6 1
129.0699 3614210.5 7
130.0778 1221980 2
131.0491 2040050.5 4
132.0569 1448574 3
137.0153 1770910.9 3
138.9946 3914683.8 8
139.0058 9243399 20
139.031 697150.4 1
141.0699 7680743.5 16
142.0778 5340457.5 11
145.0648 1721893.5 3
149.0153 2865404 6
153.0699 2516037.2 5
154.0778 1799267.8 3
155.0604 3726277.2 8
155.0855 15966695 35
156.068 1036382.2 2
157.0635 1190322.2 2
158.0725 609774.4 1
162.0229 919505.1 2
164.0262 649714.4 1
169.076 725793.6 1
169.101 603890.3 1
175.0309 1800161.2 3
183.079 1227852.5 2
230.0479 472180.8 1
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