ACCESSION: MSBNK-Eawag-EQ01098804
RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-00fr-0790000000-1b0326bd150ceeba53c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0
  82.0399 C3H4N3+ 1 82.04 -0.45
  83.0476 C3H5N3+ 1 83.0478 -2.8
  127.0353 C7H5F2+ 1 127.0354 -0.57
  154.0462 C8H6F2N+ 1 154.0463 -0.5
  155.0302 C8H5F2O+ 1 155.0303 -0.35
  160.0214 C9H6NS+ 2 160.0215 -0.88
  169.0569 C8H7F2N2+ 1 169.0572 -1.89
  197.0519 C9H7F2N2O+ 2 197.0521 -1.05
  200.0406 C11H8N2S+ 4 200.0403 1.77
  202.0777 C16H10+ 3 202.0777 -0.08
  203.0829 C6H13N5OS+ 1 203.0835 -3.33
  213.0481 C12H9N2S+ 3 213.0481 -0.18
  215.0637 C12H11N2S+ 3 215.0637 -0.16
  224.0629 C10H8F2N3O+ 4 224.063 -0.24
  227.0643 C13H11N2S+ 4 227.0637 2.29
  351.0773 C20H13F2N2S+ 1 351.0762 2.99
  369.0873 C20H15F2N2OS+ 1 369.0868 1.37
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  70.04 7584684 112
  82.0399 4183577 62
  83.0476 1074506.4 15
  127.0353 67218664 999
  154.0462 9518725 141
  155.0302 12147975 180
  160.0214 6660535.5 98
  169.0569 2973096.2 44
  197.0519 6698825 99
  200.0406 3445783.2 51
  202.0777 13983301 207
  203.0829 3905307 58
  213.0481 23030228 342
  215.0637 18823414 279
  224.0629 60215328 894
  227.0643 2137768.2 31
  351.0773 1141058.8 16
  369.0873 2389300.5 35
//
