ACCESSION: EA032806
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; 75%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  70.04 1 C2H4N3+ 70.04 0.95
  82.04 1 C3H4N3+ 82.04 -0.17
  83.0475 1 C3H5N3+ 83.0478 -3.6
  101.0386 1 C8H5+ 101.0386 0.53
  121.0449 1 C8H6F+ 121.0448 0.7
  127.0354 1 C7H5F2+ 127.0354 0.37
  129.0447 1 C8H5N2+ 129.0447 0.2
  139.0355 1 C8H5F2+ 139.0354 0.55
  141.0146 1 C7H3F2O+ 141.0146 -0.62
  141.0511 1 C8H7F2+ 141.051 0.55
  146.0402 1 C9H5FN+ 146.0401 1
  147.0355 1 C8H4FN2+ 147.0353 1.27
  149.0397 1 C9H6FO+ 149.0397 -0.13
  151.0354 1 C9H5F2+ 151.0354 0.18
  164.0425 1 C10H6F2+ 164.0432 -4.19
  166.0464 1 C9H6F2N+ 166.0463 0.89
  169.0461 1 C9H7F2O+ 169.0459 0.78
  173.0511 1 C10H6FN2+ 173.051 0.97
  177.0463 1 C9H6FN2O+ 177.0459 2.56
  193.0571 1 C10H7F2N2+ 193.0572 -0.47
  200.0617 1 C6H6F2N6+ 200.0617 0.34
  220.0683 1 C11H8F2N3+ 220.0681 0.95
  238.0809 1 C13H12F2O2+ 238.08 3.96
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  70.04 252772.5 563
  82.04 18337.2 40
  83.0475 8207 18
  101.0386 12911.9 28
  121.0449 331507.2 738
  127.0354 345791.5 770
  129.0447 147815.9 329
  139.0355 448189.5 999
  141.0146 52744.5 117
  141.0511 196210.4 437
  146.0402 12913.3 28
  147.0355 31679.8 70
  149.0397 8749.7 19
  151.0354 325996.6 726
  164.0425 8982.5 20
  166.0464 29097 64
  169.0461 160944.6 358
  173.0511 53429.7 119
  177.0463 7633.1 17
  193.0571 11466.2 25
  200.0617 27935.5 62
  220.0683 55411.2 123
  238.0809 12753.7 28
