ACCESSION: MSBNK-Eawag-EQ01108704
RECORD_TITLE: Tolterodine; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-006t-2910000000-5b49819fb28ba124d8f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.03
  60.0807 C3H10N+ 1 60.0808 -1.08
  72.0807 C4H10N+ 1 72.0808 -0.39
  86.0965 C5H12N+ 1 86.0964 0.99
  91.0542 C7H7+ 1 91.0542 -0.25
  93.0698 C7H9+ 1 93.0699 -0.34
  102.1279 C6H16N+ 1 102.1277 1.76
  115.0544 C9H7+ 1 115.0542 1.29
  117.0698 C9H9+ 1 117.0699 -0.43
  119.0855 C9H11+ 1 119.0855 -0.56
  121.0648 C8H9O+ 1 121.0648 0.02
  129.0702 C10H9+ 1 129.0699 2.44
  147.0805 C10H11O+ 1 147.0804 0.22
  169.1018 C13H13+ 1 169.1012 3.41
  179.086 C14H11+ 1 179.0855 2.87
  182.073 C13H10O+ 1 182.0726 2.06
  197.0961 C14H13O+ 1 197.0961 0.08
  202.0777 C16H10+ 1 202.0777 -0.09
  284.2017 C19H26NO+ 1 284.2009 3.02
  326.2484 C22H32NO+ 1 326.2478 1.7
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0179 343964.4 32
  60.0807 1121547.9 106
  72.0807 4965751.5 473
  86.0965 182289.7 17
  91.0542 2757931.5 262
  93.0698 594164.8 56
  102.1279 401668.9 38
  115.0544 317778.2 30
  117.0698 3197946.8 304
  119.0855 3349362.2 319
  121.0648 10478342 999
  129.0702 328667.5 31
  147.0805 9232760 880
  169.1018 497574.7 47
  179.086 767506.6 73
  182.073 1141084.5 108
  197.0961 9094251 867
  202.0777 4021175.8 383
  284.2017 1398515.2 133
  326.2484 343868.5 32
//
