ACCESSION: MSBNK-Eawag-EQ01070106
RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10701
CH$NAME: Suberoylanilide hydroxamic acid
CH$NAME: Vorinostat
CH$NAME: N`-hydroxy-N-phenyloctanediamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H20N2O3
CH$EXACT_MASS: 264.1473925
CH$SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO
CH$IUPAC: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
CH$LINK: CAS 149647-78-9
CH$LINK: CHEBI 45716
CH$LINK: KEGG D06320
CH$LINK: PUBCHEM CID:5311
CH$LINK: INCHIKEY WAEXFXRVDQXREF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5120
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.916 min
MS$FOCUSED_ION: BASE_PEAK 265.1544
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1547
MS$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: splash10-052f-9100000000-707b73f49e9b85c8f8c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.84
  55.0178 C3H3O+ 1 55.0178 -0.08
  55.0542 C4H7+ 1 55.0542 0.05
  56.0495 C3H6N+ 1 56.0495 0.62
  65.0387 C5H5+ 1 65.0386 1.22
  67.0543 C5H7+ 1 67.0542 0.78
  69.0336 C4H5O+ 1 69.0335 1.49
  69.0698 C5H9+ 1 69.0699 -0.51
  77.0385 C6H5+ 1 77.0386 -0.36
  79.0541 C6H7+ 1 79.0542 -1.74
  81.07 C6H9+ 1 81.0699 0.92
  83.0856 C6H11+ 1 83.0855 1.42
  91.0542 C7H7+ 1 91.0542 -0.34
  92.0494 C6H6N+ 1 92.0495 -0.54
  93.0698 C7H9+ 1 93.0699 -0.4
  94.0651 C6H8N+ 1 94.0651 -0.45
  95.0491 C6H7O+ 1 95.0491 -0.23
  102.0912 C5H12NO+ 1 102.0913 -1.84
  103.0542 C8H7+ 1 103.0542 -0.13
  104.0494 C7H6N+ 1 104.0495 -0.7
  105.0448 C6H5N2+ 1 105.0447 0.54
  120.0443 C7H6NO+ 1 120.0444 -0.63
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0385 1009082.1 74
  55.0178 2692300.8 198
  55.0542 12868652 948
  56.0495 385617.2 28
  65.0387 475464.6 35
  67.0543 2120188.2 156
  69.0336 329776.1 24
  69.0698 3772488.5 277
  77.0385 4500935.5 331
  79.0541 1047108.1 77
  81.07 397127.8 29
  83.0856 1644731.6 121
  91.0542 2330493.5 171
  92.0494 6732778.5 496
  93.0698 2052733.9 151
  94.0651 13556881 999
  95.0491 3562377.5 262
  102.0912 299021.9 22
  103.0542 545675.6 40
  104.0494 844629.8 62
  105.0448 2051774.1 151
  120.0443 2886832.8 212
//
