ACCESSION: MSBNK-Eawag-EQ01108706
RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11087
CH$NAME: Tolterodine
CH$NAME: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H31NO
CH$EXACT_MASS: 325.2405646
CH$SMILES: CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C
CH$IUPAC: InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1
CH$LINK: CAS 124936-74-9
CH$LINK: CHEBI 9622
CH$LINK: KEGG C07750
CH$LINK: PUBCHEM CID:443879
CH$LINK: INCHIKEY OOGJQPCLVADCPB-HXUWFJFHSA-N
CH$LINK: CHEMSPIDER 391967
AC$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-354
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 6.330 min
MS$FOCUSED_ION: BASE_PEAK 326.2476
MS$FOCUSED_ION: PRECURSOR_M/Z 326.2478
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$SPLASH: splash10-00l6-3900000000-07036d989fcebfd9347a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.52
  55.0179 C3H3O+ 1 55.0178 1.1
  65.0388 C5H5+ 1 65.0386 3.66
  72.0808 C4H10N+ 1 72.0808 0.45
  77.0388 C6H5+ 1 77.0386 2.91
  79.0543 C6H7+ 1 79.0542 0.63
  91.0542 C7H7+ 1 91.0542 -0.17
  93.0699 C7H9+ 1 93.0699 -0.26
  95.0492 C6H7O+ 1 95.0491 0.77
  103.0542 C8H7+ 1 103.0542 0.01
  107.0491 C7H7O+ 1 107.0491 -0.51
  109.065 C7H9O+ 1 109.0648 2.02
  115.0541 C9H7+ 1 115.0542 -0.9
  117.0698 C9H9+ 1 117.0699 -0.23
  119.0856 C9H11+ 1 119.0855 0.34
  121.0648 C8H9O+ 1 121.0648 -0.1
  128.0623 C10H8+ 1 128.0621 1.62
  129.0697 C10H9+ 1 129.0699 -1.57
  132.0569 C9H8O+ 1 132.057 -0.62
  141.0699 C11H9+ 1 141.0699 0.27
  147.0805 C10H11O+ 1 147.0804 0.42
  153.07 C12H9+ 1 153.0699 0.93
  154.0778 C12H10+ 1 154.0777 0.45
  169.1013 C13H13+ 1 169.1012 0.79
  178.0776 C14H10+ 1 178.0777 -0.8
  179.0854 C14H11+ 1 179.0855 -0.45
  181.0647 C13H9O+ 1 181.0648 -0.63
  182.0726 C13H10O+ 1 182.0726 -0.03
  197.0959 C14H13O+ 1 197.0961 -0.93
  202.0779 C16H10+ 1 202.0777 0.89
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0385 254529.4 21
  55.0179 845341.4 70
  65.0388 404820.2 33
  72.0808 1056548 87
  77.0388 295399.8 24
  79.0543 313708.8 25
  91.0542 12057956 999
  93.0699 1924590 159
  95.0492 1179708.4 97
  103.0542 582071 48
  107.0491 535115 44
  109.065 481203.9 39
  115.0541 3650993.5 302
  117.0698 3808989.8 315
  119.0856 5474889 453
  121.0648 6971326 577
  128.0623 225142.1 18
  129.0697 617817.5 51
  132.0569 1086910.9 90
  141.0699 1196934 99
  147.0805 1538671.5 127
  153.07 769527.8 63
  154.0778 2209950.2 183
  169.1013 829037.7 68
  178.0776 1627747.2 134
  179.0854 1855728.9 153
  181.0647 1962297.9 162
  182.0726 5283605 437
  197.0959 1467181.1 121
  202.0779 4392926 363
//
