ACCESSION: MSBNK-Eawag_Additional_Specs-ET230001
RECORD_TITLE: Fluconazole (FLU); LC-ESI-QFT; MS2; CE: 35; R=70000; [M+H]+
DATE: 2016.01.07
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
COMMENT: CONFIDENCE Parent Substance (Level 1)
COMMENT: INTERNAL_ID 2300
CH$NAME: Fluconazole (FLU)
CH$NAME: fluconazole
CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C13H12F2N6O
CH$EXACT_MASS: 306.1041
CH$SMILES: OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
CH$LINK: CAS
86386-73-4
CH$LINK: CHEBI
46081
CH$LINK: KEGG
D00322
CH$LINK: PUBCHEM
CID:3365
CH$LINK: INCHIKEY
RFHAOTPXVQNOHP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3248
CH$LINK: COMPTOX
DTXSID3020627
AC$INSTRUMENT: Q Exactive 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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT C isopropanol
MS$FOCUSED_ION: BASE_PEAK 197.117
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113
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 1.99.7
PK$SPLASH: splash10-00dr-0390000000-5ae132600e3f7f3b30a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0399 C2H4N3+ 1 70.04 -0.62
81.0697 CH8FN3+ 2 81.0697 -0.09
82.0401 C3H4N3+ 1 82.04 1.05
83.0488 FH6N3O+ 2 83.0489 -1.82
84.0553 C3H6N3+ 1 84.0556 -3.61
86.0962 FH11N4+ 2 86.0962 -0.3
95.0855 C7H11+ 2 95.0855 -0.49
107.0857 C8H11+ 2 107.0855 1.43
121.0447 C3H5F2N3+ 2 121.0446 0.54
127.035 C7H5F2+ 1 127.0354 -2.62
139.0351 C8H5F2+ 1 139.0354 -2.18
141.0147 C7H3F2O+ 1 141.0146 0.16
141.051 C8H7F2+ 1 141.051 -0.45
149.0221 C6H3N3O2+ 2 149.022 1.09
151.0351 C9H5F2+ 1 151.0354 -2.2
166.0456 C9H6F2N+ 1 166.0463 -3.93
169.0458 C9H7F2O+ 1 169.0459 -1.11
173.0511 C10H6FN2+ 2 173.051 0.56
187.0561 C12H8FO+ 2 187.0554 3.69
193.0573 C10H7F2N2+ 1 193.0572 0.46
200.0615 C6H6F2N6+ 2 200.0617 -0.76
220.0679 C11H8F2N3+ 1 220.0681 -0.86
224.0622 C13H7FN3+ 3 224.0619 1.46
238.0784 C11H10F2N3O+ 2 238.0786 -1.11
289.1006 C13H11F2N6+ 1 289.1008 -0.72
307.1121 C13H13F2N6O+ 1 307.1113 2.44
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
70.0399 396842.2 196
81.0697 3800.2 1
82.0401 2054.4 1
83.0488 2366.4 1
84.0553 2456.8 1
86.0962 4357.8 2
95.0855 2797 1
107.0857 2384.2 1
121.0447 18205.2 9
127.035 92860.7 46
139.0351 47343.6 23
141.0147 13928 6
141.051 77855.2 38
149.0221 2491 1
151.0351 51480.9 25
166.0456 4869.1 2
169.0458 925278.5 458
173.0511 5810.8 2
187.0561 30929.5 15
193.0573 12010.8 5
200.0615 49318.5 24
220.0679 2014368.6 999
224.0622 2475.6 1
238.0784 1719881.4 852
289.1006 41495.7 20
307.1121 99168.5 49
//
