ACCESSION: MSBNK-Eawag-EQ372305
RECORD_TITLE: Tetraconazole; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3723
CH$NAME: Tetraconazole
CH$NAME: 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H11Cl2F4N3O
CH$EXACT_MASS: 371.02153
CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F
CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2
CH$LINK: CAS
112281-77-3
CH$LINK: CHEBI
81782
CH$LINK: KEGG
C18490
CH$LINK: PUBCHEM
CID:80277
CH$LINK: INCHIKEY
LQDARGUHUSPFNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
72518
CH$LINK: COMPTOX
DTXSID8034956
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 372.0281
MS$FOCUSED_ION: PRECURSOR_M/Z 372.0288
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$SPLASH: splash10-0a4i-2900000000-3599f064758e6c102ec8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0041 CHF2+ 1 51.0041 0.92
59.0291 C3H4F+ 1 59.0292 -0.42
63.0229 C5H3+ 2 63.0229 -0.74
70.04 C2H4N3+ 1 70.04 -0.34
72.9837 C3H2Cl+ 1 72.984 -3.07
89.0385 C2H4FN3+ 2 89.0384 1.5
98.9996 C5H4Cl+ 2 98.9996 -0.04
115.0543 C9H7+ 2 115.0542 0.29
122.9996 C7H4Cl+ 2 122.9996 0.05
124.0075 C7H5Cl+ 2 124.0074 0.41
125.0152 C7H6Cl+ 2 125.0153 -0.11
132.9606 C5H3Cl2+ 2 132.9606 0.06
134.0524 C4H6F2N3+ 2 134.0524 -0.22
149.0154 C9H6Cl+ 2 149.0153 0.64
150.0231 C9H7Cl+ 2 150.0231 0.47
158.9763 C2H4Cl2FN3+ 3 158.9761 1.18
176.9669 C7H4Cl2F+ 3 176.9669 0.28
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
51.0041 29056.6 1
59.0291 36425.3 2
63.0229 18476.8 1
70.04 6405576.5 366
72.9837 35976.7 2
89.0385 174388.9 9
98.9996 243099.4 13
115.0543 1248197.8 71
122.9996 1566839 89
124.0075 403998.4 23
125.0152 29312.4 1
132.9606 160265.5 9
134.0524 23803.8 1
149.0154 537723 30
150.0231 697133.6 39
158.9763 17444706 999
176.9669 307023.4 17
//
