ACCESSION: MSBNK-Eawag-EQ01077806
RECORD_TITLE: Ketotifen; LC-ESI-QFT; MS2; CE: 50%; 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 50 % (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$SPLASH: splash10-0002-9530000000-10bb0bd23b396b003cc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0417 C3H5N+ 1 55.0417 1.26
  55.0543 C4H7+ 1 55.0542 1.07
  58.0651 C3H8N+ 1 58.0651 -1.25
  67.0544 C5H7+ 1 67.0542 1.91
  68.0495 C4H6N+ 1 68.0495 0.28
  70.0651 C4H8N+ 1 70.0651 -0.74
  79.0544 C6H7+ 1 79.0542 1.76
  81.0573 C5H7N+ 1 81.0573 0.48
  82.0651 C5H8N+ 1 82.0651 -0.33
  91.0542 C7H7+ 1 91.0542 0.09
  94.065 C6H8N+ 1 94.0651 -1.22
  96.0807 C6H10N+ 1 96.0808 -0.52
  97.0106 C5H5S+ 1 97.0106 -0.23
  111.0264 C6H7S+ 1 111.0263 1.17
  115.0539 C9H7+ 1 115.0542 -2.53
  117.0701 C9H9+ 1 117.0699 1.93
  123.0262 C7H7S+ 1 123.0263 -0.55
  128.0621 C10H8+ 1 128.0621 0.09
  129.0698 C10H9+ 1 129.0699 -0.5
  135.0269 C8H7S+ 1 135.0263 4.46
  141.0699 C11H9+ 1 141.0699 0.15
  152.0623 C12H8+ 1 152.0621 1.57
  153.0701 C12H9+ 1 153.0699 1.67
  155.0854 C12H11+ 1 155.0855 -0.89
  165.0697 C13H9+ 1 165.0699 -0.81
  178.0779 C14H10+ 1 178.0777 0.99
  179.0861 C14H11+ 1 179.0855 2.95
  184.0343 C12H8S+ 1 184.0341 0.85
  185.042 C12H9S+ 1 185.0419 0.52
  189.07 C15H9+ 1 189.0699 0.47
  190.0781 C15H10+ 1 190.0777 1.84
  191.0851 C15H11+ 1 191.0855 -2.47
  197.0418 C13H9S+ 1 197.0419 -0.89
  202.0777 C16H10+ 1 202.0777 -0.16
  204.0941 C16H12+ 1 204.0934 3.82
  205.1014 C16H13+ 1 205.1012 1.21
  210.0499 C14H10S+ 1 210.0498 0.64
  213.0371 C13H9OS+ 1 213.0369 0.98
  221.042 C15H9S+ 1 221.0419 0.27
  222.0504 C15H10S+ 1 222.0498 2.82
  223.0578 C15H11S+ 1 223.0576 0.83
  234.0492 C16H10S+ 1 234.0498 -2.43
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  55.0417 1591763.9 28
  55.0543 1158921.1 20
  58.0651 2817882.2 49
  67.0544 1143214.5 20
  68.0495 5869403.5 103
  70.0651 3789482 67
  79.0544 4147185.5 73
  81.0573 6643797 117
  82.0651 16833228 297
  91.0542 3942939.8 69
  94.065 7026716 124
  96.0807 56453104 999
  97.0106 6021364 106
  111.0264 1728958.8 30
  115.0539 3387098.5 59
  117.0701 2250207 39
  123.0262 2522514.8 44
  128.0621 2688359.8 47
  129.0698 5737989.5 101
  135.0269 1024181.5 18
  141.0699 6877702.5 121
  152.0623 2581353 45
  153.0701 1695821.6 30
  155.0854 1233612.8 21
  165.0697 3668637.2 64
  178.0779 7979876 141
  179.0861 1997534.9 35
  184.0343 7047700.5 124
  185.042 4177724.8 73
  189.07 3300745.5 58
  190.0781 4665352.5 82
  191.0851 2941186 52
  197.0418 7105120 125
  202.0777 18751928 331
  204.0941 1888041.5 33
  205.1014 2644727.8 46
  210.0499 1245008.6 22
  213.0371 5737131 101
  221.042 7269942.5 128
  222.0504 1429621.8 25
  223.0578 1950180.5 34
  234.0492 5983715 105
//
