ACCESSION: MSBNK-Eawag-EQ01070107
RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-0a6u-9000000000-1141642bb972a29d3d64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.75
  53.0386 C4H5+ 1 53.0386 0.74
  55.0178 C3H3O+ 1 55.0178 0.13
  55.0542 C4H7+ 1 55.0542 -0.3
  65.0386 C5H5+ 1 65.0386 0.05
  67.0542 C5H7+ 1 67.0542 0.21
  69.0699 C5H9+ 1 69.0699 0.04
  77.0385 C6H5+ 1 77.0386 -0.36
  79.0542 C6H7+ 1 79.0542 -0.77
  91.0541 C7H7+ 1 91.0542 -1.51
  92.0495 C6H6N+ 1 92.0495 -0.04
  93.0574 C6H7N+ 1 93.0573 1.43
  93.0699 C7H9+ 1 93.0699 0.33
  94.0651 C6H8N+ 1 94.0651 -0.7
  95.0491 C6H7O+ 1 95.0491 -0.07
  105.0448 C6H5N2+ 1 105.0447 0.25
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0229 1259579.1 112
  53.0386 1888388.9 168
  55.0178 2739679 244
  55.0542 11187722 999
  65.0386 2180835 194
  67.0542 1611101.1 143
  69.0699 1297270.6 115
  77.0385 10876176 971
  79.0542 1055671.4 94
  91.0541 1870272.6 167
  92.0495 4721245.5 421
  93.0574 532889 47
  93.0699 502407.5 44
  94.0651 8313028 742
  95.0491 7582964 677
  105.0448 4684354 418
//
