ACCESSION: MSBNK-Eawag-EQ01108703
RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-009t-3954000000-09ab8f2c92c97663b282
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0808 C3H10N+ 1 60.0808 -0.19
  72.0807 C4H10N+ 1 72.0808 -0.82
  86.0962 C5H12N+ 1 86.0964 -2.64
  91.054 C7H7+ 1 91.0542 -2.43
  102.1277 C6H16N+ 1 102.1277 0.19
  117.0699 C9H9+ 1 117.0699 -0.17
  119.0853 C9H11+ 1 119.0855 -1.58
  121.0647 C8H9O+ 1 121.0648 -0.42
  147.0804 C10H11O+ 1 147.0804 -0.41
  197.0961 C14H13O+ 1 197.0961 -0.08
  202.0776 C16H10+ 1 202.0777 -0.47
  284.2009 C19H26NO+ 1 284.2009 -0.09
  326.2479 C22H32NO+ 1 326.2478 0.11
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  60.0808 1556121.6 102
  72.0807 7780138 513
  86.0962 255211.8 16
  91.054 668386.8 44
  102.1277 1533358.5 101
  117.0699 1739262.6 114
  119.0853 919517.5 60
  121.0647 7519721 496
  147.0804 10100950 666
  197.0961 6355750.5 419
  202.0776 4249620.5 280
  284.2009 12923531 852
  326.2479 15142400 999
//
