ACCESSION: MSBNK-Eawag-EQ01098807
RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-004i-2900000000-0b56ffda91a0fc35c151
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -1.02
  57.0135 C3H2F+ 1 57.0135 0.15
  70.04 C2H4N3+ 1 70.04 0.22
  77.0197 C3H3F2+ 1 77.0197 -0.24
  77.0385 C6H5+ 2 77.0386 -0.72
  82.04 C3H4N3+ 1 82.04 0.39
  83.048 C3H5N3+ 1 83.0478 1.98
  89.0385 C7H5+ 2 89.0386 -0.48
  95.049 C6H7O+ 2 95.0491 -0.97
  101.0198 C5H3F2+ 1 101.0197 0.17
  107.0292 C7H4F+ 2 107.0292 0
  116.0494 C8H6N+ 2 116.0495 -0.26
  127.0353 C7H5F2+ 1 127.0354 -0.99
  133.0107 C8H5S+ 2 133.0106 0.06
  141.0261 C6H3F2N2+ 1 141.0259 1.48
  159.0136 C9H5NS+ 2 159.0137 -0.61
  160.0214 C9H6NS+ 2 160.0215 -1.07
  161.0169 C8H5N2S+ 2 161.0168 0.49
  172.0217 C10H6NS+ 3 172.0215 0.64
  202.0777 C16H10+ 3 202.0777 -0.16
  213.0481 C12H9N2S+ 3 213.0481 0.18
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  54.0338 960988.1 11
  57.0135 2044932.9 24
  70.04 12335892 150
  77.0197 2847774.5 34
  77.0385 1067082.4 13
  82.04 10344402 126
  83.048 1613343.2 19
  89.0385 9208690 112
  95.049 2136112.2 26
  101.0198 20879478 254
  107.0292 16794818 204
  116.0494 26377176 321
  127.0353 81854696 999
  133.0107 2941328.5 35
  141.0261 1303229.9 15
  159.0136 7412984 90
  160.0214 7232720.5 88
  161.0169 2683503.5 32
  172.0217 1826338.6 22
  202.0777 12765890 155
  213.0481 4008468 48
//
