ACCESSION: MSBNK-Eawag-EQ01108705
RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-00xs-2910000000-8c0fd5f5bf7ad5f34115
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.45
  58.0652 C3H8N+ 1 58.0651 1.69
  60.081 C3H10N+ 1 60.0808 2.92
  69.0335 C4H5O+ 1 69.0335 0.07
  72.0807 C4H10N+ 1 72.0808 -0.5
  86.0964 C5H12N+ 1 86.0964 0.01
  91.0542 C7H7+ 1 91.0542 -0.25
  93.0698 C7H9+ 1 93.0699 -0.75
  95.0492 C6H7O+ 1 95.0491 0.85
  115.0542 C9H7+ 1 115.0542 -0.04
  117.0698 C9H9+ 1 117.0699 -0.69
  119.0855 C9H11+ 1 119.0855 -0.56
  121.0648 C8H9O+ 1 121.0648 -0.1
  129.0699 C10H9+ 1 129.0699 0.2
  141.0702 C11H9+ 1 141.0699 2.11
  147.0804 C10H11O+ 1 147.0804 0.01
  154.0782 C12H10+ 1 154.0777 3.22
  169.1011 C13H13+ 1 169.1012 -0.47
  178.0773 C14H10+ 1 178.0777 -2.09
  179.0854 C14H11+ 1 179.0855 -0.53
  181.0653 C13H9O+ 1 181.0648 2.91
  182.0725 C13H10O+ 1 182.0726 -0.53
  195.0805 C14H11O+ 1 195.0804 0.45
  197.0961 C14H13O+ 1 197.0961 0
  202.0777 C16H10+ 1 202.0777 -0.24
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.0179 495221.3 54
  58.0652 199170.4 21
  60.081 497084.9 54
  69.0335 247575.2 27
  72.0807 2380699 260
  86.0964 175310.2 19
  91.0542 5692283 623
  93.0698 1530709 167
  95.0492 297210.8 32
  115.0542 1435682.6 157
  117.0698 3667077 401
  119.0855 5341496 585
  121.0648 9115094 999
  129.0699 602888.6 66
  141.0702 492786 54
  147.0804 4137203.5 453
  154.0782 590638.2 64
  169.1011 748141.3 81
  178.0773 583680.5 63
  179.0854 1944578.9 213
  181.0653 384485.6 42
  182.0725 3533868.8 387
  195.0805 126985.4 13
  197.0961 4928972.5 540
  202.0777 4310105.5 472
//
