ACCESSION: MSBNK-Eawag-EQ01108702
RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-004i-0009000000-aee790de12ab344f7ae1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0808 C4H10N+ 1 72.0808 0.14
  147.0804 C10H11O+ 1 147.0804 -0.3
  202.0777 C16H10+ 1 202.0777 0.21
  284.2008 C19H26NO+ 1 284.2009 -0.31
  326.2477 C22H32NO+ 1 326.2478 -0.55
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  72.0808 1157244.9 11
  147.0804 1673567.2 17
  202.0777 3591721.2 36
  284.2008 6069425.5 62
  326.2477 97624584 999
//
