ACCESSION: MSBNK-Eawag-EQ01077804
RECORD_TITLE: Ketotifen; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-0002-9020000000-48247a6d716f0298cadd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.66
  68.0493 C4H6N+ 1 68.0495 -2.75
  70.0653 C4H8N+ 1 70.0651 1.88
  79.054 C6H7+ 1 79.0542 -2.78
  81.0572 C5H7N+ 1 81.0573 -1.49
  82.0651 C5H8N+ 1 82.0651 -0.42
  94.0651 C6H8N+ 1 94.0651 -0.49
  96.0807 C6H10N+ 1 96.0808 -0.36
  97.0104 C5H5S+ 1 97.0106 -2.36
  97.0886 C6H11N+ 1 97.0886 -0.19
  98.0965 C6H12N+ 1 98.0964 0.99
  111.0261 C6H7S+ 1 111.0263 -1.85
  117.07 C9H9+ 1 117.0699 1.09
  123.0262 C7H7S+ 1 123.0263 -0.79
  141.0698 C11H9+ 1 141.0699 -0.83
  155.0855 C12H11+ 1 155.0855 -0.1
  197.0421 C13H9S+ 1 197.0419 0.59
  202.0777 C16H10+ 1 202.0777 -0.01
  205.1005 C16H13+ 1 205.1012 -3.33
  213.0369 C13H9OS+ 1 213.0369 0.41
  221.0423 C15H9S+ 1 221.0419 1.51
  234.0492 C16H10S+ 1 234.0498 -2.3
  249.0732 C17H13S+ 1 249.0732 -0.37
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.0652 3301185.2 23
  68.0493 2591065 18
  70.0653 4465095 32
  79.054 1892249 13
  81.0572 1776699.8 12
  82.0651 14015907 101
  94.0651 4511857.5 32
  96.0807 138472336 999
  97.0104 3699632.8 26
  97.0886 20000786 144
  98.0965 2030960.8 14
  111.0261 1429014.4 10
  117.07 1550687.6 11
  123.0262 2613926.8 18
  141.0698 2294473.2 16
  155.0855 2501894.2 18
  197.0421 3939550 28
  202.0777 22707158 163
  205.1005 4916131 35
  213.0369 11255613 81
  221.0423 2944732 21
  234.0492 4094631.8 29
  249.0732 2159846.2 15
//
