ACCESSION: MSBNK-Eawag-EQ01070103
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-291
AC$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: splash10-001l-9740000000-4426493d04427f980e9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.17
  55.0542 C4H7+ 1 55.0542 -0.3
  58.0653 C3H8N+ 1 58.0651 2.6
  61.0285 C2H5O2+ 1 61.0284 0.85
  69.0335 C4H5O+ 1 69.0335 0.61
  69.0698 C5H9+ 1 69.0699 -0.4
  79.0541 C6H7+ 1 79.0542 -1.54
  81.0699 C6H9+ 1 81.0699 0.54
  83.0854 C6H11+ 1 83.0855 -1.24
  84.0809 C5H10N+ 1 84.0808 2.02
  85.1011 C6H13+ 1 85.1012 -1.15
  91.0541 C7H7+ 1 91.0542 -1.43
  92.0495 C6H6N+ 1 92.0495 0.21
  93.0697 C7H9+ 1 93.0699 -2.13
  94.065 C6H8N+ 1 94.0651 -0.94
  95.0855 C7H11+ 1 95.0855 0.16
  97.065 C6H9O+ 1 97.0648 2.27
  98.0967 C6H12N+ 1 98.0964 2.87
  102.0913 C5H12NO+ 1 102.0913 -0.05
  104.0495 C7H6N+ 1 104.0495 -0.19
  108.0808 C7H10N+ 1 108.0808 0.52
  109.0648 C7H9O+ 1 109.0648 -0.21
  111.0803 C7H11O+ 1 111.0804 -0.84
  120.0443 C7H6NO+ 1 120.0444 -0.5
  121.0647 C8H9O+ 1 121.0648 -0.59
  126.0911 C7H12NO+ 1 126.0913 -2.06
  132.081 C9H10N+ 1 132.0808 1.77
  139.0752 C8H11O2+ 1 139.0754 -0.94
  144.1019 C7H14NO2+ 1 144.1019 -0.06
  154.0863 C8H12NO2+ 1 154.0863 0.29
  157.0859 C8H13O3+ 1 157.0859 -0.26
  172.0969 C8H14NO3+ 1 172.0968 0.27
  204.138 C13H18NO+ 1 204.1383 -1.4
  214.1223 C14H16NO+ 1 214.1226 -1.42
  232.1329 C14H18NO2+ 1 232.1332 -1.11
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  55.0179 897345.8 57
  55.0542 4989000 319
  58.0653 286824.7 18
  61.0285 649506.9 41
  69.0335 286981.8 18
  69.0698 2516256.2 161
  79.0541 959905.4 61
  81.0699 731281.5 46
  83.0854 6630017.5 425
  84.0809 284923.2 18
  85.1011 781798.8 50
  91.0541 297567.5 19
  92.0495 280187.3 17
  93.0697 2815114.8 180
  94.065 12772518 819
  95.0855 1890689 121
  97.065 456809.8 29
  98.0967 611976.6 39
  102.0913 289580.2 18
  104.0495 284633.2 18
  108.0808 540625.1 34
  109.0648 270288.5 17
  111.0803 4978082 319
  120.0443 4095765.8 262
  121.0647 2351578.2 150
  126.0911 850202.4 54
  132.081 440539.7 28
  139.0752 9463446 606
  144.1019 2165392 138
  154.0863 1912273.9 122
  157.0859 1634599.8 104
  172.0969 2051070 131
  204.138 2819537 180
  214.1223 670749.1 43
  232.1329 15577045 999
//
