ACCESSION: MSBNK-Eawag-EQ01077805
RECORD_TITLE: Ketotifen; LC-ESI-QFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-0002-9330000000-af7a70492abde549ecbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0416 C3H5N+ 1 55.0417 -0.34
  55.0542 C4H7+ 1 55.0542 0.1
  58.0651 C3H8N+ 1 58.0651 0.07
  67.0544 C5H7+ 1 67.0542 2.25
  68.0495 C4H6N+ 1 68.0495 -0.17
  70.0652 C4H8N+ 1 70.0651 0.79
  79.0543 C6H7+ 1 79.0542 0.8
  81.0572 C5H7N+ 1 81.0573 -1.02
  82.0651 C5H8N+ 1 82.0651 -0.52
  91.0543 C7H7+ 1 91.0542 1.26
  94.0651 C6H8N+ 1 94.0651 0.24
  96.0808 C6H10N+ 1 96.0808 -0.21
  97.0109 C5H5S+ 1 97.0106 2.99
  97.0885 C6H11N+ 1 97.0886 -0.98
  105.0697 C8H9+ 1 105.0699 -1.94
  110.99 C5H3OS+ 1 110.9899 0.98
  111.0261 C6H7S+ 1 111.0263 -1.92
  115.0545 C9H7+ 1 115.0542 2.77
  117.0697 C9H9+ 1 117.0699 -1.13
  123.0264 C7H7S+ 1 123.0263 0.82
  129.0698 C10H9+ 1 129.0699 -0.86
  141.07 C11H9+ 1 141.0699 0.9
  155.0855 C12H11+ 1 155.0855 0.09
  165.0701 C13H9+ 1 165.0699 1.13
  178.0783 C14H10+ 1 178.0777 3.21
  179.0856 C14H11+ 1 179.0855 0.31
  184.0344 C12H8S+ 1 184.0341 1.43
  185.0419 C12H9S+ 1 185.0419 -0.3
  190.0775 C15H10+ 1 190.0777 -1.13
  191.0851 C15H11+ 1 191.0855 -2.08
  197.0419 C13H9S+ 1 197.0419 -0.34
  202.0777 C16H10+ 1 202.0777 -0.23
  205.1013 C16H13+ 1 205.1012 0.69
  210.0493 C14H10S+ 1 210.0498 -2.49
  211.0572 C14H11S+ 1 211.0576 -1.74
  213.0371 C13H9OS+ 1 213.0369 1.05
  215.0857 C17H11+ 1 215.0855 0.94
  221.0418 C15H9S+ 1 221.0419 -0.77
  223.0576 C15H11S+ 1 223.0576 0.22
  234.0499 C16H10S+ 1 234.0498 0.44
  235.0569 C16H11S+ 1 235.0576 -2.86
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.0416 1535676.9 18
  55.0542 1010555.1 12
  58.0651 2893542.2 34
  67.0544 1388861.9 16
  68.0495 4370802.5 52
  70.0652 3325959 39
  79.0543 3784942.2 45
  81.0572 3483919.2 41
  82.0651 18076318 217
  91.0543 2407825.2 28
  94.0651 6301033 75
  96.0808 83190760 999
  97.0109 5105785 61
  97.0885 7975333 95
  105.0697 1199267 14
  110.99 955900.4 11
  111.0261 1764606.2 21
  115.0545 1849832.6 22
  117.0697 2250045.2 27
  123.0264 2340368.8 28
  129.0698 5672702 68
  141.07 3338675.5 40
  155.0855 2479712.2 29
  165.0701 2099959.5 25
  178.0783 3224858.8 38
  179.0856 1930634 23
  184.0344 3218279.2 38
  185.0419 4796484.5 57
  190.0775 4212904 50
  191.0851 2392028.2 28
  197.0419 7035218 84
  202.0777 17629048 211
  205.1013 5155850.5 61
  210.0493 1564762.5 18
  211.0572 2114203.8 25
  213.0371 9746201 117
  215.0857 1618604.6 19
  221.0418 4486122 53
  223.0576 1993683.2 23
  234.0499 5984522 71
  235.0569 1109812.2 13
//
