ACCESSION: EA032812
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; 75%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 3248
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  70.04 1 C2H4N3+ 70.04 0.66
  75.0229 1 C6H3+ 75.0229 -0.09
  82.04 1 C3H4N3+ 82.04 0.44
  83.0479 1 C3H5N3+ 83.0478 1.34
  91.0544 1 C7H7+ 91.0542 1.79
  101.0386 1 C8H5+ 101.0386 -0.16
  119.0493 1 C8H7O+ 119.0491 1
  121.0449 1 C8H6F+ 121.0448 0.46
  127.0354 1 C7H5F2+ 127.0354 0.37
  129.0448 1 C8H5N2+ 129.0447 0.27
  139.0354 1 C8H5F2+ 139.0354 0.48
  141.0147 1 C7H3F2O+ 141.0146 0.44
  141.0511 1 C8H7F2+ 141.051 0.26
  146.04 1 C9H5FN+ 146.0401 -0.44
  147.0353 1 C8H4FN2+ 147.0353 -0.15
  151.0354 1 C9H5F2+ 151.0354 0.24
  166.0463 1 C9H6F2N+ 166.0463 0.17
  169.046 1 C9H7F2O+ 169.0459 0.37
  173.0512 1 C10H6FN2+ 173.051 1.54
  177.046 1 C9H6FN2O+ 177.0459 0.69
  193.0572 1 C10H7F2N2+ 193.0572 -0.11
  200.0619 1 C11H7FN3+ 200.0619 0.19
  220.0672 1 C11H8F2N3+ 220.0681 -3.82
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  70.04 109541.7 651
  75.0229 2237 13
  82.04 6559.1 39
  83.0479 2499.4 14
  91.0544 2691.5 16
  101.0386 4069.9 24
  119.0493 2445.7 14
  121.0449 126452.7 751
  127.0354 137649.3 818
  129.0448 59778.6 355
  139.0354 168008.1 999
  141.0147 23895 142
  141.0511 80066.8 476
  146.04 5281.2 31
  147.0353 13698.7 81
  151.0354 124270.4 738
  166.0463 12918.2 76
  169.046 66269.4 394
  173.0512 23766.8 141
  177.046 5002.4 29
  193.0572 3325 19
  200.0619 12828.6 76
  220.0672 10931.6 65
