ACCESSION: EA032805
RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  70.0401 1 C2H4N3+ 70.04 1.23
  82.0399 1 C3H4N3+ 82.04 -0.41
  83.0481 1 C3H5N3+ 83.0478 3.03
  121.0449 1 C8H6F+ 121.0448 0.95
  127.0355 1 C7H5F2+ 127.0354 0.68
  129.0447 1 C8H5N2+ 129.0447 0.12
  139.0355 1 C8H5F2+ 139.0354 0.91
  141.0147 1 C7H3F2O+ 141.0146 0.3
  141.0511 1 C8H7F2+ 141.051 0.76
  149.0402 1 C9H6FO+ 149.0397 3.56
  151.0355 1 C9H5F2+ 151.0354 0.58
  164.0429 1 C10H6F2+ 164.0432 -1.57
  166.0462 1 C9H6F2N+ 166.0463 -0.67
  169.0461 1 C9H7F2O+ 169.0459 1.14
  173.051 1 C10H6FN2+ 173.051 0.39
  177.0458 1 C9H6FN2O+ 177.0459 -0.44
  193.0573 1 C10H7F2N2+ 193.0572 0.46
  200.0619 1 C11H7FN3+ 200.0619 0.49
  220.0683 1 C11H8F2N3+ 220.0681 0.77
  238.0789 1 C11H10F2N3O+ 238.0786 0.9
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  70.0401 283722.4 470
  82.0399 13235.8 21
  83.0481 5071.4 8
  121.0449 186987.4 309
  127.0355 283415.8 469
  129.0447 35220.5 58
  139.0355 352143.8 583
  141.0147 44153 73
  141.0511 244866.5 405
  149.0402 8304.7 13
  151.0355 237345.8 393
  164.0429 6083.2 10
  166.0462 34477.6 57
  169.0461 602701.3 999
  173.051 58891 97
  177.0458 18899.3 31
  193.0573 28076.4 46
  200.0619 91704.6 152
  220.0683 360801.6 598
  238.0789 126622.4 209
