ACCESSION: MSBNK-Eawag-EQ01098809
RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 80%; 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 80 % (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$SPLASH: splash10-0zg0-9310000000-e40b6370b5a1821273bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0041 CHF2+ 1 51.0041 0.04
  51.0229 C4H3+ 1 51.0229 -0.01
  54.0339 C3H4N+ 1 54.0338 0.6
  57.0135 C3H2F+ 1 57.0135 0.15
  62.0153 C5H2+ 1 62.0151 2.7
  63.0229 C5H3+ 2 63.0229 -0.19
  65.0386 C5H5+ 2 65.0386 0.56
  68.9794 C3HS+ 1 68.9793 1.48
  70.04 C2H4N3+ 1 70.04 -0.11
  75.0041 C3HF2+ 1 75.0041 0.41
  75.0231 C6H3+ 2 75.0229 1.65
  77.0197 C3H3F2+ 1 77.0197 -0.53
  77.0386 C6H5+ 2 77.0386 0.67
  81.0135 C5H2F+ 2 81.0135 0.24
  82.0398 C3H4N3+ 1 82.04 -1.84
  83.0293 C5H4F+ 2 83.0292 1.76
  89.0386 C7H5+ 2 89.0386 0.12
  90.034 C6H4N+ 2 90.0338 2.46
  95.0493 C6H7O+ 2 95.0491 1.36
  96.0374 C6H5F+ 1 96.037 4.59
  101.0198 C5H3F2+ 1 101.0197 0.25
  107.0292 C7H4F+ 2 107.0292 0.5
  114.034 C8H4N+ 2 114.0338 1.35
  115.0418 C8H5N+ 2 115.0417 1.14
  116.0495 C8H6N+ 2 116.0495 0.2
  159.0142 C9H5NS+ 4 159.0137 2.84
  202.0778 C16H10+ 3 202.0777 0.3
  203.0832 C6H13N5OS+ 1 203.0835 -1.6
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.0041 4662667.5 192
  51.0229 3240233 133
  54.0339 1439847 59
  57.0135 17038016 703
  62.0153 1340335.1 55
  63.0229 12088653 498
  65.0386 633385.2 26
  68.9794 1434556 59
  70.04 8466324 349
  75.0041 6134334 253
  75.0231 1133532.2 46
  77.0197 2885354.8 119
  77.0386 787774.1 32
  81.0135 7032289 290
  82.0398 3326117.8 137
  83.0293 1406311.5 58
  89.0386 24206302 999
  90.034 1395481.9 57
  95.0493 1333415.5 55
  96.0374 409031.1 16
  101.0198 16295190 672
  107.0292 8463097 349
  114.034 1520379.2 62
  115.0418 1224892.2 50
  116.0495 7487372.5 309
  159.0142 1479864 61
  202.0778 13052035 538
  203.0832 2466059.5 101
//
