ACCESSION: MSBNK-Eawag-EQ01070102
RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-001i-3790000000-4f5ffac3c4f332d452d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.32
  69.0698 C5H9+ 1 69.0699 -0.51
  83.0855 C6H11+ 1 83.0855 -0.87
  93.0697 C7H9+ 1 93.0699 -2.37
  94.0651 C6H8N+ 1 94.0651 -0.37
  111.0801 C7H11O+ 1 111.0804 -2.69
  120.0445 C7H6NO+ 1 120.0444 1.03
  126.0913 C7H12NO+ 1 126.0913 0.06
  139.0753 C8H11O2+ 1 139.0754 -0.72
  144.1017 C7H14NO2+ 1 144.1019 -1.33
  154.0861 C8H12NO2+ 1 154.0863 -1.19
  157.0857 C8H13O3+ 1 157.0859 -1.72
  172.0966 C8H14NO3+ 1 172.0968 -1.06
  204.138 C13H18NO+ 1 204.1383 -1.62
  232.133 C14H18NO2+ 1 232.1332 -1.04
  265.1545 C14H21N2O3+ 1 265.1547 -0.71
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0542 1576987.1 36
  69.0698 1115831.9 25
  83.0855 3586864.5 83
  93.0697 696524.1 16
  94.0651 9104681 211
  111.0801 1368703.6 31
  120.0445 501426.2 11
  126.0913 603207.4 14
  139.0753 8797304 204
  144.1017 1796119.9 41
  154.0861 2220873 51
  157.0857 1371375.6 31
  172.0966 19978648 464
  204.138 1268988.2 29
  232.133 43004120 999
  265.1545 1526810.5 35
//