ACCESSION: MSBNK-Eawag-EQ01108709
RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-0uxr-9520000000-50abe390ebea085d2519
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.29
  53.0387 C4H5+ 1 53.0386 1.71
  65.0386 C5H5+ 1 65.0386 0.02
  77.0387 C6H5+ 1 77.0386 1.03
  78.0463 C6H6+ 1 78.0464 -1.66
  91.0542 C7H7+ 1 91.0542 -0.08
  95.0491 C6H7O+ 1 95.0491 -0.51
  103.0541 C8H7+ 1 103.0542 -1.69
  115.0544 C9H7+ 1 115.0542 1.22
  128.0622 C10H8+ 1 128.0621 1.02
  131.049 C9H7O+ 1 131.0491 -1.11
  152.062 C12H8+ 1 152.0621 -0.08
  153.0703 C12H9+ 1 153.0699 2.53
  165.0702 C13H9+ 1 165.0699 2.23
  169.0648 C12H9O+ 1 169.0648 0.12
  202.0779 C16H10+ 1 202.0777 1.04
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0229 1624672.8 343
  53.0387 503797.7 106
  65.0386 4722449.5 999
  77.0387 931437.4 197
  78.0463 546352.6 115
  91.0542 3686098.2 779
  95.0491 1670191.8 353
  103.0541 543453.1 114
  115.0544 1967640.9 416
  128.0622 708558.1 149
  131.049 280151.7 59
  152.062 2514878 532
  153.0703 805318.6 170
  165.0702 479142.4 101
  169.0648 405838.9 85
  202.0779 4090364.8 865
//
