ACCESSION: MSBNK-Eawag-EQ01077807
RECORD_TITLE: Ketotifen; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0fsj-8940000000-ccc4405ce3d9bc04d880
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.14
  67.0544 C5H7+ 1 67.0542 1.91
  68.0495 C4H6N+ 1 68.0495 0.05
  79.0542 C6H7+ 1 79.0542 -0.65
  80.0495 C5H6N+ 1 80.0495 0.08
  81.0573 C5H7N+ 1 81.0573 0.48
  82.0651 C5H8N+ 1 82.0651 -0.52
  91.0541 C7H7+ 1 91.0542 -1.17
  94.0653 C6H8N+ 1 94.0651 1.78
  96.0808 C6H10N+ 1 96.0808 -0.21
  97.0106 C5H5S+ 1 97.0106 -0.86
  103.0544 C8H7+ 1 103.0542 1.88
  115.0543 C9H7+ 1 115.0542 0.25
  127.054 C10H7+ 1 127.0542 -1.94
  128.0622 C10H8+ 1 128.0621 1.29
  129.0699 C10H9+ 1 129.0699 -0.03
  141.0699 C11H9+ 1 141.0699 -0.18
  152.0621 C12H8+ 1 152.0621 0.27
  165.0697 C13H9+ 1 165.0699 -1.37
  171.0261 C11H7S+ 1 171.0263 -1.17
  178.0775 C14H10+ 1 178.0777 -0.9
  179.0852 C14H11+ 1 179.0855 -1.82
  184.0338 C12H8S+ 1 184.0341 -1.72
  189.0702 C15H9+ 1 189.0699 1.76
  190.0774 C15H10+ 1 190.0777 -1.69
  202.0777 C16H10+ 1 202.0777 0.22
  208.0337 C14H8S+ 1 208.0341 -1.87
  215.0858 C17H11+ 1 215.0855 1.16
  221.0417 C15H9S+ 1 221.0419 -0.97
  234.0498 C16H10S+ 1 234.0498 0.24
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0386 1344778.2 62
  67.0544 2146284.8 100
  68.0495 4510860 210
  79.0542 3788902.8 176
  80.0495 3003344.2 140
  81.0573 7880901.5 367
  82.0651 9679634 451
  91.0541 4497054 209
  94.0653 4861221.5 226
  96.0808 19237406 897
  97.0106 5007979 233
  103.0544 886204.9 41
  115.0543 7368837.5 343
  127.054 880350.2 41
  128.0622 5802077.5 270
  129.0699 1678263.9 78
  141.0699 8257026 385
  152.0621 6409834 299
  165.0697 8866490 413
  171.0261 1314396 61
  178.0775 8042713 375
  179.0852 1301382 60
  184.0338 8842579 412
  189.0702 8573951 400
  190.0774 3113509.8 145
  202.0777 21408986 999
  208.0337 3773756.5 176
  215.0858 2306612.2 107
  221.0417 6123873.5 285
  234.0498 2510067.2 117
//
