ACCESSION: MSBNK-Eawag-EQ01070104
RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-007o-9300000000-d1c210c7d200a194172d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.05
  55.0542 C4H7+ 1 55.0542 0.12
  61.0284 C2H5O2+ 1 61.0284 -0.02
  67.0543 C5H7+ 1 67.0542 1.24
  69.0336 C4H5O+ 1 69.0335 0.94
  69.0699 C5H9+ 1 69.0699 -0.07
  77.0386 C6H5+ 1 77.0386 0.93
  79.0542 C6H7+ 1 79.0542 -0.48
  81.07 C6H9+ 1 81.0699 1.48
  83.0855 C6H11+ 1 83.0855 0.23
  84.0807 C5H10N+ 1 84.0808 -0.34
  85.1012 C6H13+ 1 85.1012 0.82
  91.0543 C7H7+ 1 91.0542 0.42
  92.0494 C6H6N+ 1 92.0495 -0.87
  93.0698 C7H9+ 1 93.0699 -0.49
  94.0651 C6H8N+ 1 94.0651 -0.37
  95.0492 C6H7O+ 1 95.0491 0.65
  95.0854 C7H11+ 1 95.0855 -1.45
  97.0649 C6H9O+ 1 97.0648 1.24
  98.0966 C6H12N+ 1 98.0964 1.4
  102.0916 C5H12NO+ 1 102.0913 2.42
  103.0544 C8H7+ 1 103.0542 1.8
  104.0492 C7H6N+ 1 104.0495 -3.12
  106.0652 C7H8N+ 1 106.0651 0.71
  111.0804 C7H11O+ 1 111.0804 -0.49
  120.0443 C7H6NO+ 1 120.0444 -0.56
  121.0648 C8H9O+ 1 121.0648 0.16
  130.0653 C9H8N+ 1 130.0651 1.01
  139.0754 C8H11O2+ 1 139.0754 0.27
  144.1021 C7H14NO2+ 1 144.1019 1.11
  154.0865 C8H12NO2+ 1 154.0863 1.78
  232.1329 C14H18NO2+ 1 232.1332 -1.17
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  55.0178 1876800.8 152
  55.0542 7417001 604
  61.0284 469009.1 38
  67.0543 1523004.6 124
  69.0336 560422.1 45
  69.0699 3102594 252
  77.0386 424767.3 34
  79.0542 1417137.6 115
  81.07 740401 60
  83.0855 7083815 577
  84.0807 353090.8 28
  85.1012 521630.1 42
  91.0543 925920.3 75
  92.0494 1700944.6 138
  93.0698 3749190.2 305
  94.0651 12260573 999
  95.0492 458485.3 37
  95.0854 1723716.9 140
  97.0649 513348.6 41
  98.0966 486724.3 39
  102.0916 528092.6 43
  103.0544 507322.7 41
  104.0492 1181492.4 96
  106.0652 263950.9 21
  111.0804 3127477 254
  120.0443 7897949 643
  121.0648 1944551.9 158
  130.0653 321147.6 26
  139.0754 2742174 223
  144.1021 502957 40
  154.0865 280671.7 22
  232.1329 2092448.2 170
//
