ACCESSION: MSBNK-Eawag-EQ01070105
RECORD_TITLE: Suberoylanilide hydroxamic acid; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-052f-9100000000-c4855d99c31d363b3eec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.47
  55.0178 C3H3O+ 1 55.0178 -0.7
  55.0542 C4H7+ 1 55.0542 -0.23
  67.0542 C5H7+ 1 67.0542 -0.36
  69.0336 C4H5O+ 1 69.0335 1.49
  69.0699 C5H9+ 1 69.0699 -0.18
  77.0386 C6H5+ 1 77.0386 0.04
  79.0544 C6H7+ 1 79.0542 2.7
  81.0701 C6H9+ 1 81.0699 2.33
  83.0855 C6H11+ 1 83.0855 -0.6
  84.081 C5H10N+ 1 84.0808 2.56
  91.0542 C7H7+ 1 91.0542 -0.76
  92.0495 C6H6N+ 1 92.0495 -0.2
  93.0697 C7H9+ 1 93.0699 -1.47
  94.0651 C6H8N+ 1 94.0651 -0.53
  95.0491 C6H7O+ 1 95.0491 -0.39
  95.0854 C7H11+ 1 95.0855 -1.45
  103.0542 C8H7+ 1 103.0542 -0.5
  104.0494 C7H6N+ 1 104.0495 -1.07
  105.0448 C6H5N2+ 1 105.0447 0.32
  111.0802 C7H11O+ 1 111.0804 -1.8
  120.0443 C7H6NO+ 1 120.0444 -0.94
  126.0916 C7H12NO+ 1 126.0913 1.69
  130.0656 C9H8N+ 1 130.0651 3.83
  132.0808 C9H10N+ 1 132.0808 0.5
  139.0757 C8H11O2+ 1 139.0754 2.14
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  53.0387 497581.8 42
  55.0178 2464069.5 212
  55.0542 10792819 929
  67.0542 2117708 182
  69.0336 344544.5 29
  69.0699 3808685.8 328
  77.0386 2171962.5 187
  79.0544 1044555.2 89
  81.0701 634227.1 54
  83.0855 3596901 309
  84.081 409033.8 35
  91.0542 1531474.2 131
  92.0495 4885684 420
  93.0697 2893774 249
  94.0651 11595046 999
  95.0491 1765633.6 152
  95.0854 828258.2 71
  103.0542 563531.4 48
  104.0494 1562632.6 134
  105.0448 808525.2 69
  111.0802 1543853.5 133
  120.0443 4974027 428
  126.0916 321398 27
  130.0656 225286.8 19
  132.0808 525413.2 45
  139.0757 470566.6 40
//
