ACCESSION: MSBNK-Eawag-EA032807
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 328
CH$NAME: Fluconazole
CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)-2-propanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H12F2N6O
CH$EXACT_MASS: 306.1041
CH$SMILES: OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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 5.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 307.1126
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00bi-1900000000-8d82f395b99e530cb46e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.43
70.04 C2H4N3+ 1 70.04 0.95
75.023 C6H3+ 2 75.0229 0.45
77.0387 C6H5+ 2 77.0386 1.47
82.0401 C3H4N3+ 1 82.04 1.79
91.0542 C7H7+ 2 91.0542 0.04
101.0387 C8H5+ 2 101.0386 1.22
115.0354 C6H5F2+ 1 115.0354 0.23
119.0292 C8H4F+ 2 119.0292 0.72
119.0495 C8H7O+ 2 119.0491 2.68
121.0449 C8H6F+ 2 121.0448 0.79
127.0355 C7H5F2+ 1 127.0354 0.76
129.0448 C8H5N2+ 2 129.0447 0.35
139.0355 C8H5F2+ 1 139.0354 0.7
141.0145 C7H3F2O+ 1 141.0146 -0.76
141.0261 C6H3F2N2+ 1 141.0259 1.84
141.051 C8H7F2+ 1 141.051 0.05
146.0403 C9H5FN+ 2 146.0401 2.03
147.0354 C8H4FN2+ 2 147.0353 0.73
151.0355 C9H5F2+ 1 151.0354 0.51
166.0463 C9H6F2N+ 1 166.0463 0.35
169.0457 C9H7F2O+ 1 169.0459 -1.47
173.0513 C10H6FN2+ 3 173.051 1.89
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
55.0179 8676.8 28
70.04 221010.3 714
75.023 20550.3 66
77.0387 23534 76
82.0401 19216.2 62
91.0542 10809.9 34
101.0387 29287.8 94
115.0354 9525.5 30
119.0292 10107.4 32
119.0495 11978 38
121.0449 233256.5 753
127.0355 309094.7 999
129.0448 266424.9 861
139.0355 302490.3 977
141.0145 46323.1 149
141.0261 8853.5 28
141.051 73656.2 238
146.0403 13688.1 44
147.0354 128723.7 416
151.0355 286956.7 927
166.0463 16888.7 54
169.0457 27543.2 89
173.0513 20304.3 65
//
