ACCESSION: MSBNK-Eawag-EQ358207
RECORD_TITLE: Uniconazole; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-d5e25ea89bae87604836
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.13
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.63
57.0699 C4H9+ 1 57.0699 0.41
59.0491 C3H7O+ 1 59.0491 -0.02
63.0229 C5H3+ 1 63.0229 -0.1
65.0385 C5H5+ 1 65.0386 -0.72
69.0699 C5H9+ 1 69.0699 0.63
70.04 C2H4N3+ 1 70.04 -0.19
72.9839 C3H2Cl+ 1 72.984 -0.06
74.0151 C6H2+ 1 74.0151 -0.43
74.9996 C3H4Cl+ 1 74.9996 -0.59
75.0229 C6H3+ 1 75.0229 -0.49
77.0385 C6H5+ 1 77.0386 -0.86
78.0463 C6H6+ 1 78.0464 -1.3
86.9996 C4H4Cl+ 1 86.9996 -0.05
89.0386 C7H5+ 1 89.0386 0.15
90.0465 C7H6+ 1 90.0464 0.65
91.0543 C7H7+ 1 91.0542 0.59
95.0492 C6H7O+ 2 95.0491 0.2
98.9996 C5H4Cl+ 1 98.9996 0.16
101.0386 C8H5+ 1 101.0386 -0.07
102.0464 C8H6+ 1 102.0464 0.47
103.0542 C8H7+ 1 103.0542 0.13
104.0621 C8H8+ 1 104.0621 0.66
105.0448 C6H5N2+ 1 105.0447 0.43
110.9997 C6H4Cl+ 1 110.9996 0.59
114.0464 C9H6+ 1 114.0464 0.07
115.0543 C9H7+ 1 115.0542 0.29
116.0621 C9H8+ 1 116.0621 0.24
119.0492 C8H7O+ 2 119.0491 0.83
125.0153 C7H6Cl+ 1 125.0153 0.45
126.0466 C10H6+ 1 126.0464 1.49
127.0542 C10H7+ 1 127.0542 -0.37
128.0496 C9H6N+ 1 128.0495 0.89
128.0621 C10H8+ 1 128.0621 0.14
129.0101 C6H6ClO+ 1 129.0102 -0.53
129.0447 C8H5N2+ 1 129.0447 0.12
129.0574 C9H7N+ 1 129.0573 1
129.0699 C10H9+ 1 129.0699 -0.05
130.0778 C10H10+ 1 130.0777 0.68
131.0491 C9H7O+ 2 131.0491 0.07
132.0571 C9H8O+ 2 132.057 1.32
136.0076 C8H5Cl+ 1 136.0074 0.96
137.0155 C8H6Cl+ 1 137.0153 1.79
139.0057 C6H4ClN2+ 2 139.0058 -0.16
139.0544 C11H7+ 1 139.0542 1.1
140.0498 C10H6N+ 1 140.0495 2.03
140.0622 C11H8+ 1 140.0621 1.13
141.0699 C11H9+ 1 141.0699 0.02
142.0779 C11H10+ 1 142.0777 1.18
145.0648 C10H9O+ 2 145.0648 0.2
149.0153 C9H6Cl+ 1 149.0153 0.31
152.062 C12H8+ 1 152.0621 -0.34
153.0699 C12H9+ 1 153.0699 0.09
154.0777 C12H10+ 1 154.0777 -0.21
155.0604 C10H7N2+ 1 155.0604 0.29
155.0855 C12H11+ 1 155.0855 -0.37
175.0311 C11H8Cl+ 1 175.0309 1.12
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
51.0229 574320.6 1
53.0022 1146266.4 3
53.0386 1360057.4 4
57.0699 1529300.9 4
59.0491 644341.1 2
63.0229 2424095.8 7
65.0385 1377243.1 4
69.0699 1315786.1 4
70.04 321380512 999
72.9839 1404034.8 4
74.0151 624427.4 1
74.9996 630198 1
75.0229 8596937 26
77.0385 2250223 6
78.0463 689159.2 2
86.9996 741813.4 2
89.0386 16129925 50
90.0465 5122319.5 15
91.0543 2733995.5 8
95.0492 3573571.5 11
98.9996 7983059.5 24
101.0386 788331.7 2
102.0464 4511518 14
103.0542 4671570 14
104.0621 626815.2 1
105.0448 2520272.8 7
110.9997 1396775.2 4
114.0464 781749 2
115.0543 11564436 35
116.0621 1612098.6 5
119.0492 432024.3 1
125.0153 18782494 58
126.0466 562421.2 1
127.0542 1537370.4 4
128.0496 495204.1 1
128.0621 9335600 29
129.0101 2512570 7
129.0447 1786114.2 5
129.0574 442945.1 1
129.0699 3214021.8 9
130.0778 529538.6 1
131.0491 1820402.6 5
132.0571 557260.8 1
136.0076 445987.2 1
137.0155 598535.3 1
139.0057 6001336.5 18
139.0544 742123.4 2
140.0498 426476.5 1
140.0622 534605.8 1
141.0699 7570394.5 23
142.0779 612584.3 1
145.0648 1406789.5 4
149.0153 2241169.8 6
152.062 1579897.1 4
153.0699 4594043.5 14
154.0777 1726098.2 5
155.0604 3003289.8 9
155.0855 3518066.5 10
175.0311 945759.4 2
//
