ACCESSION: MSBNK-Eawag-EQ01070153
RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 45%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-289
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.905 min
MS$FOCUSED_ION: BASE_PEAK 263.1397
MS$FOCUSED_ION: PRECURSOR_M/Z 263.1401
MS$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: splash10-01ox-9610000000-e67169c746733b654b7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0347 C3H5O- 1 57.0346 2.14
  57.9935 CNO2- 1 57.9935 0.27
  58.03 C2H4NO- 1 58.0298 2.29
  71.0137 C3H3O2- 1 71.0139 -2.53
  83.05 C5H7O- 1 83.0502 -2.37
  92.0504 C6H6N- 1 92.0506 -1.83
  96.0453 C5H6NO- 1 96.0455 -1.51
  97.0657 C6H9O- 1 97.0659 -2.21
  107.0613 C6H7N2- 1 107.0615 -1.79
  109.0657 C7H9O- 1 109.0659 -1.35
  111.0813 C7H11O- 1 111.0815 -1.9
  124.077 C7H10NO- 1 124.0768 1.87
  126.0922 C7H12NO- 1 126.0924 -1.68
  133.0405 C7H5N2O- 1 133.0407 -1.69
  219.1507 C13H19N2O- 1 219.1503 1.82
  263.1392 C14H19N2O3- 1 263.1401 -3.54
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0347 267165.7 32
  57.9935 421545.4 50
  58.03 464883.9 56
  71.0137 562602.6 67
  83.05 657294.2 79
  92.0504 8289506.5 999
  96.0453 928167.9 111
  97.0657 123200.1 14
  107.0613 737299.6 88
  109.0657 260382.8 31
  111.0813 5356849 645
  124.077 215101.7 25
  126.0922 1373962.5 165
  133.0405 270750.6 32
  219.1507 387445.1 46
  263.1392 996690.4 120
//
