ACCESSION: MSBNK-Eawag-EQ01098802
RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10988
CH$NAME: Isavuconazole
CH$NAME: 4-[2-[(2R,3R)-3-[2,5-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile
CH$NAME: 4-[2-[3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H17F2N5OS
CH$EXACT_MASS: 437.1121876
CH$SMILES: CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O
CH$IUPAC: InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3
CH$LINK: PUBCHEM CID:6918485
CH$LINK: INCHIKEY DDFOUSQFMYRUQK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10692466
AC$INSTRUMENT: Exploris 240 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 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468
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 10.216 min
MS$FOCUSED_ION: BASE_PEAK 438.1191
MS$FOCUSED_ION: PRECURSOR_M/Z 438.1195
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 3.15.1.1
PK$SPLASH: splash10-00di-0093000000-720637cb636bfc5ed4d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  202.0776 C16H10+ 3 202.0777 -0.31
  224.0628 C10H8F2N3O+ 4 224.063 -0.65
  351.0761 C20H13F2N2S+ 1 351.0762 -0.23
  369.087 C20H15F2N2OS+ 2 369.0868 0.54
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  202.0776 12501706 83
  224.0628 150140800 999
  351.0761 6361540 42
  369.087 53157696 353
//
