ACCESSION: MSBNK-UFZ-WANA2412213166PH
RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Oxybutynin
CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₃₁NO₃
CH$EXACT_MASS: 357.230393852
CH$SMILES: CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
CH$LINK: CAS 5633-20-5
CH$LINK: CHEBI 7856
CH$LINK: KEGG D00465
CH$LINK: PUBCHEM CID:4634
CH$LINK: INCHIKEY XIQVNETUBQGFHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4473
CH$LINK: COMPTOX DTXSID0023406

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.083 min

MS$FOCUSED_ION: BASE_PEAK 358.2377
MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 59476636
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 3.11.2

PK$SPLASH: splash10-05fu-9800000000-6fb0ff2fc23b8b75bbfd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0804 C4H10N+ 1 72.0808 -4.77
  74.0961 C4H12N+ 1 74.0964 -3.75
  77.0382 C6H5+ 1 77.0386 -4.37
  79.0539 C6H7+ 1 79.0542 -3.93
  80.0492 C5H6N+ 1 80.0495 -4.02
  81.057 C5H7N+ 1 81.0573 -4.04
  81.0696 C6H9+ 1 81.0699 -3.33
  82.0648 C5H8N+ 1 82.0651 -4.17
  83.0853 C6H11+ 1 83.0855 -2.95
  86.0961 C5H12N+ 1 86.0964 -4.14
  91.0539 C7H7+ 1 91.0542 -3.33
  93.0697 C7H9+ 1 93.0699 -1.72
  94.0648 C6H8N+ 1 94.0651 -3.55
  95.0487 C6H7O+ 1 95.0491 -4.26
  95.0725 C6H9N+ 1 95.073 -4.64
  96.0805 C6H10N+ 1 96.0808 -3.1
  97.0281 C5H5O2+ 1 97.0284 -3.39
  105.0331 C7H5O+ 1 105.0335 -3.34
  107.0488 C7H7O+ 1 107.0491 -3.14
  108.0805 C7H10N+ 1 108.0808 -2.67
  109.0883 C7H11N+ 1 109.0886 -2.72
  115.0538 C9H7+ 1 115.0542 -3.85
  117.0694 C9H9+ 1 117.0699 -3.98
  121.0645 C8H9O+ 1 121.0648 -2.02
  122.0963 C8H12N+ 1 122.0964 -0.99
  129.0695 C10H9+ 1 129.0699 -3.28
  141.0695 C11H9+ 1 141.0699 -2.48
  142.1222 C8H16NO+ 1 142.1226 -2.91
  143.0851 C11H11+ 1 143.0855 -2.89
  157.0648 C11H9O+ 1 157.0648 -0.13
  171.1164 C13H15+ 1 171.1168 -2.37
  189.1269 C13H17O+ 1 189.1274 -2.38
  199.1113 C14H15O+ 1 199.1117 -1.98
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  72.0804 3568310 999
  74.0961 73956.9 20
  77.0382 73679.2 20
  79.0539 590648.5 165
  80.0492 127885.4 35
  81.057 161106 45
  81.0696 140318 39
  82.0648 142014.7 39
  83.0853 145911.1 40
  86.0961 90392.9 25
  91.0539 709474.6 198
  93.0697 45487.3 12
  94.0648 434637.5 121
  95.0487 27836.8 7
  95.0725 77064.1 21
  96.0805 253715.1 71
  97.0281 649038.5 181
  105.0331 1603215.5 448
  107.0488 1443633.6 404
  108.0805 202171.2 56
  109.0883 66842.2 18
  115.0538 43681.4 12
  117.0694 95262.1 26
  121.0645 36608.1 10
  122.0963 26467.1 7
  129.0695 549665.9 153
  141.0695 30978.6 8
  142.1222 2416637.2 676
  143.0851 105212.8 29
  157.0648 51691.5 14
  171.1164 185452.5 51
  189.1269 128835.5 36
  199.1113 35606 9
//