ACCESSION: MSBNK-Eawag-EQ01098805
RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-004i-0930000000-e27a9cfddceab88fcbad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0
  82.04 C3H4N3+ 1 82.04 0.02
  83.0478 C3H5N3+ 1 83.0478 -0.5
  116.0494 C8H6N+ 2 116.0495 -0.78
  127.0353 C7H5F2+ 1 127.0354 -0.87
  154.0463 C8H6F2N+ 1 154.0463 0.39
  155.0301 C8H5F2O+ 1 155.0303 -1.04
  160.0215 C9H6NS+ 2 160.0215 -0.5
  161.0167 C3H4FN5S+ 2 161.0166 0.49
  169.057 C8H7F2N2+ 1 169.0572 -1.35
  172.0218 C10H6NS+ 3 172.0215 1.43
  197.0521 C9H7F2N2O+ 1 197.0521 0.19
  202.0777 C16H10+ 3 202.0777 -0.16
  203.0829 C6H13N5OS+ 1 203.0835 -3.18
  213.048 C12H9N2S+ 3 213.0481 -0.39
  214.0558 C7H9FN5S+ 2 214.0557 0.27
  224.063 C10H8F2N3O+ 3 224.063 0.1
  336.0532 C19H10F2N2S+ 1 336.0527 1.49
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  70.04 9348276 81
  82.04 4032390.8 35
  83.0478 2901152 25
  116.0494 6158656.5 53
  127.0353 114628816 999
  154.0463 6361103.5 55
  155.0301 6301526.5 54
  160.0215 10491633 91
  161.0167 1528017.4 13
  169.057 1480848.1 12
  172.0218 1931196.2 16
  197.0521 2764821 24
  202.0777 12479041 108
  203.0829 3485432.8 30
  213.048 25937582 226
  214.0558 2877645 25
  224.063 11479750 100
  336.0532 1208786.1 10
//
