ACCESSION: MSBNK-Eawag-EQ01108707
RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0f6x-7910000000-73b0b0cb4aeb2eda8094
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.35
  55.0179 C3H3O+ 1 55.0178 1.17
  65.0385 C5H5+ 1 65.0386 -0.45
  77.0385 C6H5+ 1 77.0386 -0.35
  78.0463 C6H6+ 1 78.0464 -0.69
  79.0541 C6H7+ 1 79.0542 -2.17
  91.0542 C7H7+ 1 91.0542 0
  95.0491 C6H7O+ 1 95.0491 -0.19
  104.0619 C8H8+ 1 104.0621 -1.8
  105.07 C8H9+ 1 105.0699 0.99
  107.049 C7H7O+ 1 107.0491 -1.58
  115.0542 C9H7+ 1 115.0542 0.16
  117.0698 C9H9+ 1 117.0699 -0.82
  119.0858 C9H11+ 1 119.0855 2.26
  121.0649 C8H9O+ 1 121.0648 0.53
  128.0621 C10H8+ 1 128.0621 0.67
  129.07 C10H9+ 1 129.0699 0.67
  132.0568 C9H8O+ 1 132.057 -1.08
  141.0696 C11H9+ 1 141.0699 -1.67
  152.0622 C12H8+ 1 152.0621 0.82
  153.0699 C12H9+ 1 153.0699 0.43
  154.0777 C12H10+ 1 154.0777 0.25
  165.0699 C13H9+ 1 165.0699 0.39
  178.0777 C14H10+ 1 178.0777 0.05
  179.0858 C14H11+ 1 179.0855 1.6
  181.0648 C13H9O+ 1 181.0648 0.04
  182.0725 C13H10O+ 1 182.0726 -0.7
  195.0807 C14H11O+ 1 195.0804 1.55
  202.0779 C16H10+ 1 202.0777 0.82
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  53.0386 781057.6 52
  55.0179 469091.9 31
  65.0385 1909010.6 127
  77.0385 912601.9 61
  78.0463 229293.9 15
  79.0541 392105.8 26
  91.0542 14934760 999
  95.0491 2542340.8 170
  104.0619 590242.7 39
  105.07 309152.6 20
  107.049 517378.7 34
  115.0542 3836049.5 256
  117.0698 1549240.4 103
  119.0858 933326.4 62
  121.0649 1243903.6 83
  128.0621 810823.8 54
  129.07 508335.4 34
  132.0568 802569.7 53
  141.0696 1053287.5 70
  152.0622 1243132.8 83
  153.0699 2069494 138
  154.0777 1606346.5 107
  165.0699 817547.2 54
  178.0777 1552560.1 103
  179.0858 385936.7 25
  181.0648 3672333.2 245
  182.0725 1097312.4 73
  195.0807 398141.9 26
  202.0779 4272967 285
//
