ACCESSION: MSBNK-Eawag-EQ358202
RECORD_TITLE: Uniconazole; LC-ESI-QFT; MS2; CE: 30; 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 30 (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: splash10-0006-3090000000-ab3d49401dfacf921952
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -1.87
59.0491 C3H7O+ 1 59.0491 -0.02
70.0399 C2H4N3+ 1 70.04 -0.62
85.0648 C5H9O+ 1 85.0648 0.22
87.0804 C5H11O+ 1 87.0804 0.1
97.0649 C6H9O+ 1 97.0648 1.22
125.0153 C7H6Cl+ 1 125.0153 0.13
137.0152 C8H6Cl+ 1 137.0153 -0.47
138.9945 C7H4ClO+ 1 138.9945 -0.14
139.0308 C8H8Cl+ 1 139.0309 -0.82
163.0308 C10H8Cl+ 1 163.0309 -0.46
165.0468 C10H10Cl+ 1 165.0466 1.43
167.0258 C9H8ClO+ 1 167.0258 -0.29
169.1013 C13H13+ 1 169.1012 0.79
170.109 C13H14+ 1 170.109 -0.13
177.0466 C11H10Cl+ 1 177.0466 0.03
179.0623 C11H12Cl+ 1 179.0622 0.37
181.0416 C10H10ClO+ 1 181.0415 0.56
191.0371 C10H8ClN2+ 2 191.0371 0.25
191.0622 C12H12Cl+ 1 191.0622 -0.29
192.0325 C9H7ClN3+ 2 192.0323 0.93
205.0779 C13H14Cl+ 1 205.0779 0.32
218.048 C11H9ClN3+ 2 218.048 0.31
223.0885 C13H16ClO+ 1 223.0884 0.32
231.0557 C12H10ClN3+ 2 231.0558 -0.11
232.0635 C12H11ClN3+ 2 232.0636 -0.61
235.0507 C11H10ClN3O+ 1 235.0507 -0.13
236.058 C11H11ClN3O+ 1 236.0585 -2.36
274.1107 C15H17ClN3+ 1 274.1106 0.4
292.1211 C15H19ClN3O+ 1 292.1211 -0.16
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
57.0698 3044139.2 4
59.0491 756102.1 1
70.0399 298853952 439
85.0648 715661.8 1
87.0804 1784690.1 2
97.0649 710750.2 1
125.0153 15569038 22
137.0152 1704077.8 2
138.9945 7952593.5 11
139.0308 1372681.5 2
163.0308 1582351.9 2
165.0468 868854.5 1
167.0258 1004564.3 1
169.1013 718941.9 1
170.109 7102390 10
177.0466 3821626.5 5
179.0623 1337454.4 1
181.0416 871217.2 1
191.0371 1930481 2
191.0622 1186691.5 1
192.0325 1336905.5 1
205.0779 12224060 17
218.048 14716803 21
223.0885 1988908.8 2
231.0557 793740.8 1
232.0635 2520155 3
235.0507 6954248.5 10
236.058 1456664.9 2
274.1107 12400395 18
292.1211 678773696 999
//
