ACCESSION: MSBNK-Eawag-EQ358209
RECORD_TITLE: Uniconazole; LC-ESI-QFT; MS2; CE: 180; 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 180 (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-9200000000-2c4c3c2500984ee36998
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 1.05
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.74
61.0072 C5H+ 1 61.0073 -0.76
62.0151 C5H2+ 1 62.0151 0.3
63.0229 C5H3+ 1 63.0229 0.21
64.0308 C5H4+ 1 64.0308 0.6
65.0386 C5H5+ 1 65.0386 0.21
67.9892 C3O2+ 1 67.9893 -0.6
70.04 C2H4N3+ 1 70.04 -0.19
72.9839 C3H2Cl+ 1 72.984 -0.19
74.0151 C6H2+ 1 74.0151 -0.02
75.0229 C6H3+ 1 75.0229 -0.35
76.0307 C6H4+ 1 76.0308 -0.55
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 0.24
81.0336 C5H5O+ 1 81.0335 0.73
84.984 C4H2Cl+ 1 84.984 0.07
87.0229 C7H3+ 1 87.0229 -0.07
88.0307 C7H4+ 1 88.0308 -0.24
89.0386 C7H5+ 1 89.0386 0.04
90.0465 C7H6+ 1 90.0464 0.98
91.0543 C7H7+ 1 91.0542 0.37
95.0492 C6H7O+ 2 95.0491 0.2
96.984 C5H2Cl+ 1 96.984 0.37
98.9996 C5H4Cl+ 1 98.9996 0.16
101.0387 C8H5+ 1 101.0386 0.83
102.0464 C8H6+ 1 102.0464 0.18
103.0542 C8H7+ 1 103.0542 0.23
105.0447 C6H5N2+ 1 105.0447 0.15
113.0385 C9H5+ 1 113.0386 -0.59
114.0465 C9H6+ 1 114.0464 0.51
115.0542 C9H7+ 1 115.0542 0.2
117.0574 C8H7N+ 1 117.0573 1.19
119.0492 C8H7O+ 2 119.0491 0.75
125.0154 C7H6Cl+ 1 125.0153 0.93
126.0464 C10H6+ 1 126.0464 -0.01
127.0542 C10H7+ 1 127.0542 0.11
128.0621 C10H8+ 1 128.0621 0.14
129.0104 C6H6ClO+ 1 129.0102 1.71
129.0446 C8H5N2+ 1 129.0447 -0.66
129.0699 C10H9+ 1 129.0699 0.41
131.0492 C9H7O+ 2 131.0491 0.14
132.0571 C9H8O+ 2 132.057 1.24
139.0058 C6H4ClN2+ 2 139.0058 -0.02
139.0543 C11H7+ 1 139.0542 0.46
141.0699 C11H9+ 1 141.0699 0.38
145.065 C10H9O+ 2 145.0648 1.09
149.0157 C9H6Cl+ 1 149.0153 2.79
152.0621 C12H8+ 1 152.0621 0.25
153.07 C12H9+ 1 153.0699 0.67
155.0604 C10H7N2+ 1 155.0604 -0.03
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
50.0151 2513007 24
51.023 5038928.5 48
53.0022 1541833.6 14
53.0386 1687327.2 16
53.9975 196585.3 1
61.0072 208828.4 1
62.0151 1873933 17
63.0229 10108099 96
64.0308 620243.6 5
65.0386 2812639.8 26
67.9892 110358.9 1
70.04 104386392 999
72.9839 5960816.5 57
74.0151 5716553.5 54
75.0229 13424654 128
76.0307 1895306.1 18
77.0385 3154851.5 30
78.0464 1466860.1 14
81.0336 212937.1 2
84.984 981761.2 9
87.0229 329196.9 3
88.0307 661074.8 6
89.0386 15354775 146
90.0465 2401608 22
91.0543 1572693.5 15
95.0492 4166042.5 39
96.984 216541.3 2
98.9996 4144126.2 39
101.0387 404066.6 3
102.0464 4279777 40
103.0542 1146769.1 10
105.0447 2892406.5 27
113.0385 972112.6 9
114.0465 595768.8 5
115.0542 11797652 112
117.0574 108588 1
119.0492 177831.3 1
125.0154 1230073.1 11
126.0464 1441763.1 13
127.0542 1559016.8 14
128.0621 5777464 55
129.0104 115639.6 1
129.0446 793458.8 7
129.0699 377183.5 3
131.0492 326182.3 3
132.0571 219055.6 2
139.0058 200146.3 1
139.0543 1965273.5 18
141.0699 516637.7 4
145.065 487003.4 4
149.0157 459013.8 4
152.0621 2777103.2 26
153.07 912629.5 8
155.0604 1595992.4 15
//
