ACCESSION: MSBNK-Eawag-EQ01070108
RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-0kdj-9000000000-a45fbf99f1a30e26266b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.08
  53.0386 C4H5+ 1 53.0386 -0.41
  55.0178 C3H3O+ 1 55.0178 -0.77
  55.0542 C4H7+ 1 55.0542 0.32
  65.0386 C5H5+ 1 65.0386 -0.31
  67.0543 C5H7+ 1 67.0542 1.8
  77.0386 C6H5+ 1 77.0386 0.14
  79.0543 C6H7+ 1 79.0542 1.45
  91.0543 C7H7+ 1 91.0542 0.59
  92.0494 C6H6N+ 1 92.0495 -1.12
  93.0574 C6H7N+ 1 93.0573 0.85
  94.0651 C6H8N+ 1 94.0651 0.11
  95.0492 C6H7O+ 1 95.0491 0.49
  105.0446 C6H5N2+ 1 105.0447 -1.27
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0229 4863978 420
  53.0386 1496449.9 129
  55.0178 1605534.8 138
  55.0542 5276170.5 456
  65.0386 3100141.5 268
  67.0543 814929.8 70
  77.0386 11545057 999
  79.0543 450134.5 38
  91.0543 959392.9 83
  92.0494 1433507.5 124
  93.0574 736028.8 63
  94.0651 2539179 219
  95.0492 6875562.5 594
  105.0446 3709133.2 320
//
