ACCESSION: MSBNK-Eawag-EQ01098803
RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 25%; 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 25 % (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$SPLASH: splash10-00di-0191000000-8939fbee48c6e74df48a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0398 C2H4N3+ 1 70.04 -2.07
  82.0399 C3H4N3+ 1 82.04 -0.91
  127.0353 C7H5F2+ 1 127.0354 -1.05
  154.0465 C8H6F2N+ 1 154.0463 1.18
  155.0302 C8H5F2O+ 1 155.0303 -0.35
  197.0518 C9H7F2N2O+ 2 197.0521 -1.28
  202.0777 C16H10+ 3 202.0777 -0.08
  213.0483 C12H9N2S+ 4 213.0481 0.75
  214.0558 C7H9FN5S+ 2 214.0557 0.34
  215.0638 C12H11N2S+ 3 215.0637 0.05
  224.0629 C10H8F2N3O+ 4 224.063 -0.52
  351.0764 C20H13F2N2S+ 1 351.0762 0.64
  369.087 C20H15F2N2OS+ 2 369.0868 0.71
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  70.0398 2651232.8 18
  82.0399 2414936 16
  127.0353 12669599 88
  154.0465 2970967 20
  155.0302 5984972 41
  197.0518 4687423.5 32
  202.0777 15101039 105
  213.0483 10171010 71
  214.0558 14406573 101
  215.0638 32969424 231
  224.0629 142488592 999
  351.0764 5479470.5 38
  369.087 27286624 191
//
