ACCESSION: MSBNK-Eawag-EQ358208
RECORD_TITLE: Uniconazole; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-f19401cdceb18178201c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 0.85
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.63
59.0492 C3H7O+ 1 59.0491 1.16
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 0.21
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.02
70.04 C2H4N3+ 1 70.04 -0.34
72.9839 C3H2Cl+ 1 72.984 -0.33
74.015 C6H2+ 1 74.0151 -0.97
74.9995 C3H4Cl+ 1 74.9996 -1.92
75.0229 C6H3+ 1 75.0229 -0.49
76.0307 C6H4+ 1 76.0308 -0.15
77.0385 C6H5+ 1 77.0386 -0.99
78.0464 C6H6+ 1 78.0464 -0.41
81.0335 C5H5O+ 1 81.0335 -0.26
84.984 C4H2Cl+ 1 84.984 0.66
88.0307 C7H4+ 1 88.0308 -0.59
89.0386 C7H5+ 1 89.0386 0.04
90.0464 C7H6+ 1 90.0464 0.43
91.0542 C7H7+ 1 91.0542 0.15
95.0491 C6H7O+ 1 95.0491 -0.01
98.9996 C5H4Cl+ 1 98.9996 0.06
101.0387 C8H5+ 1 101.0386 1.12
102.0464 C8H6+ 1 102.0464 0.28
103.0542 C8H7+ 1 103.0542 -0.36
105.0447 C6H5N2+ 1 105.0447 0.15
110.9996 C6H4Cl+ 1 110.9996 -0.31
113.0387 C9H5+ 1 113.0386 0.65
114.0465 C9H6+ 1 114.0464 0.6
115.0543 C9H7+ 1 115.0542 0.29
116.062 C9H8+ 1 116.0621 -0.79
125.0153 C7H6Cl+ 1 125.0153 0.53
126.0464 C10H6+ 1 126.0464 -0.33
127.0542 C10H7+ 1 127.0542 -0.05
128.062 C10H8+ 1 128.0621 -0.01
129.0101 C6H6ClO+ 1 129.0102 -0.77
129.0448 C8H5N2+ 1 129.0447 0.35
129.0698 C10H9+ 1 129.0699 -0.28
131.0489 C9H7O+ 1 131.0491 -1.69
132.0571 C9H8O+ 2 132.057 1.01
139.0058 C6H4ClN2+ 2 139.0058 0.42
139.0541 C11H7+ 1 139.0542 -0.55
140.0494 C10H6N+ 1 140.0495 -0.47
140.062 C11H8+ 1 140.0621 -0.3
141.0698 C11H9+ 1 141.0699 -0.4
145.0648 C10H9O+ 2 145.0648 0.2
149.0153 C9H6Cl+ 1 149.0153 0.51
152.0621 C12H8+ 1 152.0621 0.58
153.0699 C12H9+ 1 153.0699 0.09
154.0777 C12H10+ 1 154.0777 -0.01
155.0603 C10H7N2+ 1 155.0604 -0.35
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
50.0151 1108003.9 5
51.023 2429402.8 11
53.0022 1409083.4 6
53.0386 1968636.9 9
59.0492 516463.4 2
62.0151 643587.2 2
63.0229 6453153 29
65.0386 2907640 13
66.0464 484136.1 2
70.04 218477824 999
72.9839 4362025 19
74.015 2861493.2 13
74.9995 1061802.9 4
75.0229 14312768 65
76.0307 1207189.1 5
77.0385 3213035 14
78.0464 1577789.2 7
81.0335 237100.8 1
84.984 1128255.9 5
88.0307 558304.6 2
89.0386 18782998 85
90.0464 5215219.5 23
91.0542 2891892.8 13
95.0491 4946360.5 22
98.9996 8485239 38
101.0387 473363 2
102.0464 5342434.5 24
103.0542 3057493.8 13
105.0447 3447619.5 15
110.9996 810425.9 3
113.0387 865140.4 3
114.0465 1080191 4
115.0543 16127990 73
116.062 538982.2 2
125.0153 5885602.5 26
126.0464 1031972.7 4
127.0542 1663508.6 7
128.062 9354601 42
129.0101 1018087 4
129.0448 1678377.9 7
129.0698 1853833.2 8
131.0489 664238.6 3
132.0571 418709.8 1
139.0058 1836155.5 8
139.0541 1721178.6 7
140.0494 435089.3 1
140.062 482253.8 2
141.0698 3531159.5 16
145.0648 1146959.5 5
149.0153 1537953.6 7
152.0621 2712647.5 12
153.0699 3233525.2 14
154.0777 514561.6 2
155.0603 2930196 13
//
