ACCESSION: MSBNK-Eawag-EQ372306
RECORD_TITLE: Tetraconazole; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0ab9-3900000000-dc1a0ae220a6511cf5d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0041 CHF2+ 1 51.0041 0.73
59.0292 C3H4F+ 1 59.0292 0.09
62.015 C5H2+ 2 62.0151 -1.48
63.0228 FH2N3+ 2 63.0227 0.69
65.0386 C5H5+ 2 65.0386 -0.41
70.0399 C2H4N3+ 1 70.04 -0.48
72.9839 C3H2Cl+ 1 72.984 -1.02
74.9996 C3H4Cl+ 1 74.9996 -0.19
87.0229 C7H3+ 2 87.0229 -0.3
88.0307 C7H4+ 2 88.0308 -0.24
89.0386 C2H4FN3+ 2 89.0384 1.95
93.0335 C6H5O+ 3 93.0335 0.42
96.9839 C5H2Cl+ 2 96.984 -0.25
98.9996 C5H4Cl+ 2 98.9996 -0.04
108.9607 C3H3Cl2+ 1 108.9606 0.26
114.0464 C9H6+ 2 114.0464 -0.36
115.0542 C9H7+ 2 115.0542 0.2
122.9996 C7H4Cl+ 2 122.9996 -0.12
124.0075 C7H5Cl+ 2 124.0074 0.33
125.0152 C7H6Cl+ 2 125.0153 -0.11
132.057 C9H8O+ 3 132.057 0.18
132.9606 C5H3Cl2+ 2 132.9606 0.06
133.0448 C9H6F+ 2 133.0448 -0.11
134.0523 C4H6F2N3+ 2 134.0524 -0.67
140.9902 C7H3ClF+ 2 140.9902 -0.02
141.998 C7H4ClF+ 3 141.998 -0.19
149.0153 C9H6Cl+ 2 149.0153 0.58
150.0231 C9H7Cl+ 3 150.0231 0.07
155.9967 C2H4ClFN3O2+ 3 155.9971 -2.04
158.9763 C2H4Cl2FN3+ 3 158.9761 1.18
176.9669 C7H4Cl2F+ 3 176.9669 0.06
182.9761 C4H4Cl2FN3+ 3 182.9761 0.1
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
51.0041 68242.5 5
59.0292 21531.3 1
62.015 14545.7 1
63.0228 52714.8 4
65.0386 31034.8 2
70.0399 5229865 425
72.9839 154927.3 12
74.9996 14801.9 1
87.0229 13679.9 1
88.0307 23663.9 1
89.0386 872767.8 71
93.0335 20548.4 1
96.9839 70548.9 5
98.9996 870789.6 70
108.9607 12787 1
114.0464 27528.6 2
115.0542 1702633.1 138
122.9996 3829854.8 311
124.0075 1198562.8 97
125.0152 45547.4 3
132.057 15081 1
132.9606 486866.7 39
133.0448 39082.3 3
134.0523 27012.3 2
140.9902 16438.3 1
141.998 15199.9 1
149.0153 450504.1 36
150.0231 188475.8 15
155.9967 24516.5 1
158.9763 12277606 999
176.9669 235974.6 19
182.9761 15005.7 1
//
