ACCESSION: MSBNK-Eawag-EQ01098806
RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 50%; 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 50 % (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$SPLASH: splash10-004i-1920000000-6379d88f555c73043269
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -0.44
  82.04 C3H4N3+ 1 82.04 0.39
  83.0477 C3H5N3+ 1 83.0478 -1.33
  101.0196 C5H3F2+ 1 101.0197 -1.04
  107.0293 C7H4F+ 2 107.0292 1
  116.0494 C8H6N+ 2 116.0495 -0.72
  127.0353 C7H5F2+ 1 127.0354 -0.87
  155.0303 C8H5F2O+ 1 155.0303 0.04
  160.0215 C9H6NS+ 2 160.0215 -0.11
  161.0167 C3H4FN5S+ 2 161.0166 0.4
  200.0406 C11H8N2S+ 4 200.0403 1.54
  202.0777 C16H10+ 3 202.0777 -0.08
  203.083 C6H13N5OS+ 1 203.0835 -2.73
  213.0481 C12H9N2S+ 3 213.0481 -0.18
  227.0639 C13H11N2S+ 4 227.0637 0.48
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  70.0399 10077119 75
  82.04 5528972.5 41
  83.0477 3679817.8 27
  101.0196 3349593 24
  107.0293 2458714.8 18
  116.0494 13428508 100
  127.0353 134091664 999
  155.0303 1362968.4 10
  160.0215 10958483 81
  161.0167 2650938.2 19
  200.0406 5757648.5 42
  202.0777 13321698 99
  203.083 3535385.8 26
  213.0481 21820490 162
  227.0639 1417810.1 10
//
