ACCESSION: MSBNK-Eawag-EQ01098808
RECORD_TITLE: Isavuconazole; LC-ESI-QFT; MS2; CE: 70%; 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 70 % (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$SPLASH: splash10-102i-7910000000-7bf56e351c19f536ba89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0041 CHF2+ 1 51.0041 0.34
  51.0231 C4H3+ 1 51.0229 3.13
  54.0339 C3H4N+ 1 54.0338 2.08
  57.0135 C3H2F+ 1 57.0135 0.15
  63.0229 C5H3+ 2 63.0229 -0.07
  68.9794 C3HS+ 1 68.9793 0.81
  70.04 C2H4N3+ 1 70.04 0.11
  75.004 C3HF2+ 1 75.0041 -1.11
  75.0231 C6H3+ 1 75.0229 2.87
  77.0198 C3H3F2+ 1 77.0197 0.46
  81.0135 C5H2F+ 2 81.0135 -0.04
  82.0401 C3H4N3+ 1 82.04 1.04
  83.0292 C5H4F+ 2 83.0292 0.57
  89.0386 C7H5+ 2 89.0386 0.12
  95.0492 C6H7O+ 2 95.0491 1.12
  100.0307 C8H4+ 2 100.0308 -0.28
  101.0198 C5H3F2+ 1 101.0197 0.4
  107.0291 C7H4F+ 2 107.0292 -0.07
  114.0343 C8H4N+ 2 114.0338 4.1
  115.042 C8H5N+ 2 115.0417 2.86
  116.0495 C8H6N+ 2 116.0495 0.07
  127.0351 C7H5F2+ 1 127.0354 -2.19
  132.0031 C8H4S+ 2 132.0028 1.8
  141.0259 C6H3F2N2+ 1 141.0259 -0.04
  159.0139 C9H5NS+ 3 159.0137 1.12
  160.0222 C9H6NS+ 3 160.0215 3.99
  161.017 C8H5N2S+ 3 161.0168 1.53
  202.0778 C16H10+ 3 202.0777 0.52
  203.0831 C6H13N5OS+ 1 203.0835 -2.28
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  51.0041 1691052.6 62
  51.0231 1270215.5 47
  54.0339 1526020.2 56
  57.0135 9091993 338
  63.0229 5864138 218
  68.9794 1230611.5 45
  70.04 10630630 395
  75.004 2740434.8 102
  75.0231 662566.9 24
  77.0198 4739128 176
  81.0135 4785389 178
  82.0401 6054446 225
  83.0292 2064027.4 76
  89.0386 21347074 794
  95.0492 2312358 86
  100.0307 459454.1 17
  101.0198 26838186 999
  107.0291 18806110 700
  114.0343 865955.2 32
  115.042 1494364.6 55
  116.0495 20071130 747
  127.0351 21620518 804
  132.0031 792036.4 29
  141.0259 637387.2 23
  159.0139 3407092 126
  160.0222 993852.2 36
  161.017 820491.4 30
  202.0778 11798515 439
  203.0831 3760080.8 139
//
