ACCESSION: MSBNK-Eawag-EQ01077803
RECORD_TITLE: Ketotifen; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10778
CH$NAME: Ketotifen
CH$NAME: 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H19NOS
CH$EXACT_MASS: 309.1187352
CH$SMILES: CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1
CH$IUPAC: InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
CH$LINK: CAS 34580-13-7
CH$LINK: CHEBI 92511
CH$LINK: KEGG D08105
CH$LINK: PUBCHEM CID:3827
CH$LINK: INCHIKEY ZCVMWBYGMWKGHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3695
AC$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 25 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-337
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 4.523 min
MS$FOCUSED_ION: BASE_PEAK 310.1256
MS$FOCUSED_ION: PRECURSOR_M/Z 310.126
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$SPLASH: splash10-0002-9013000000-5e2f5fb1aa61923bce32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -2.49
  82.0651 C5H8N+ 1 82.0651 0.04
  94.065 C6H8N+ 1 94.0651 -1.14
  96.0807 C6H10N+ 1 96.0808 -0.92
  97.0885 C6H11N+ 1 97.0886 -0.59
  202.0775 C16H10+ 1 202.0777 -0.84
  213.0368 C13H9OS+ 1 213.0369 -0.09
  249.074 C17H13S+ 1 249.0732 2.94
  310.126 C19H20NOS+ 1 310.126 -0.01
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.065 2311772.5 13
  82.0651 4967816 27
  94.065 2223758.8 12
  96.0807 177437472 999
  97.0885 17561924 98
  202.0775 21891162 123
  213.0368 7631721 42
  249.074 3477488.8 19
  310.126 80811480 454
//
