ACCESSION: MSBNK-Eawag-EQ01108708
RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-0uxu-9520000000-c8c83e20ba02e586b97d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.61
  53.0387 C4H5+ 1 53.0386 2.14
  55.0178 C3H3O+ 1 55.0178 -1.19
  65.0385 C5H5+ 1 65.0386 -0.45
  77.0386 C6H5+ 1 77.0386 -0.06
  91.0542 C7H7+ 1 91.0542 -0.25
  95.0491 C6H7O+ 1 95.0491 -0.67
  115.0541 C9H7+ 1 115.0542 -0.83
  128.0621 C10H8+ 1 128.0621 0.19
  152.0621 C12H8+ 1 152.0621 0.42
  153.0699 C12H9+ 1 153.0699 0.04
  165.07 C13H9+ 1 165.0699 0.85
  178.0775 C14H10+ 1 178.0777 -1.4
  181.0649 C13H9O+ 1 181.0648 0.47
  202.0777 C16H10+ 1 202.0777 -0.16
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  51.0229 786519.9 98
  53.0387 604712.7 76
  55.0178 180140.1 22
  65.0385 3960357.2 498
  77.0386 1197549.4 150
  91.0542 7939447 999
  95.0491 2447707.8 307
  115.0541 2663391.2 335
  128.0621 856448.9 107
  152.0621 2336108.2 293
  153.0699 2075007.4 261
  165.07 755561.8 95
  178.0775 551777.8 69
  181.0649 1440233.8 181
  202.0777 3986886.5 501
//
