ACCESSION: MSBNK-UFZ-WANA2412155BE0PH
RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 9.039 min

MS$FOCUSED_ION: BASE_PEAK 358.2382
MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 79092048
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$SPLASH: splash10-0596-8900000000-770bc5e6457a2aa33cff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0492 C4H6N+ 1 68.0495 -4.58
  69.0332 C4H5O+ 1 69.0335 -4.6
  69.0695 C5H9+ 1 69.0699 -4.94
  70.0648 C4H8N+ 1 70.0651 -4.56
  72.0805 C4H10N+ 1 72.0808 -4.02
  77.0382 C6H5+ 1 77.0386 -4.24
  79.054 C6H7+ 1 79.0542 -2.92
  80.0492 C5H6N+ 1 80.0495 -3.4
  81.057 C5H7N+ 1 81.0573 -3.15
  81.0697 C6H9+ 1 81.0699 -2.62
  82.0649 C5H8N+ 1 82.0651 -2.82
  83.0853 C6H11+ 1 83.0855 -2.8
  84.0805 C5H10N+ 1 84.0808 -2.91
  86.0962 C5H12N+ 1 86.0964 -3
  91.054 C7H7+ 1 91.0542 -2.31
  94.0649 C6H8N+ 1 94.0651 -2.32
  95.0727 C6H9N+ 1 95.073 -2.39
  96.0806 C6H10N+ 1 96.0808 -2.31
  97.0282 C5H5O2+ 1 97.0284 -2.46
  105.0332 C7H5O+ 1 105.0335 -2.38
  107.0489 C7H7O+ 1 107.0491 -2.49
  108.0805 C7H10N+ 1 108.0808 -2.59
  109.0883 C7H11N+ 1 109.0886 -3.13
  113.0236 C5H5O3+ 1 113.0233 2.11
  117.0697 C9H9+ 1 117.0699 -1.64
  121.0647 C8H9O+ 1 121.0648 -1.01
  122.0961 C8H12N+ 1 122.0964 -2.37
  124.1118 C8H14N+ 1 124.1121 -2.22
  125.1196 C8H15N+ 1 125.1199 -2.45
  128.0616 C10H8+ 1 128.0621 -3.56
  129.0695 C10H9+ 1 129.0699 -2.58
  142.1223 C8H16NO+ 1 142.1226 -2.4
  143.0853 C11H11+ 1 143.0855 -1.73
  157.0645 C11H9O+ 1 157.0648 -1.8
  171.1164 C13H15+ 1 171.1168 -2.45
  173.0592 C11H9O2+ 1 173.0597 -2.66
  181.1013 C14H13+ 1 181.1012 0.86
  189.1269 C13H17O+ 1 189.1274 -2.43
  199.1115 C14H15O+ 1 199.1117 -1.21
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  68.0492 711524.6 126
  69.0332 868460.2 154
  69.0695 134958.9 24
  70.0648 136359.9 24
  72.0805 4289648.5 763
  77.0382 88017.8 15
  79.054 735627.6 130
  80.0492 156730.3 27
  81.057 216403.9 38
  81.0697 258343.8 45
  82.0649 466042.3 82
  83.0853 280643 49
  84.0805 63188.7 11
  86.0962 138664.9 24
  91.054 795182.7 141
  94.0649 701284.9 124
  95.0727 209988.7 37
  96.0806 667153.8 118
  97.0282 1867864.1 332
  105.0332 2621274.5 466
  107.0489 1819780 323
  108.0805 297856 52
  109.0883 225675 40
  113.0236 59044.9 10
  117.0697 115438.6 20
  121.0647 47535.9 8
  122.0961 134939.3 24
  124.1118 303486.6 53
  125.1196 58520.2 10
  128.0616 74101.4 13
  129.0695 750874 133
  142.1223 5616399.5 999
  143.0853 144484.1 25
  157.0645 105024.8 18
  171.1164 523057.3 93
  173.0592 50513.5 8
  181.1013 36048.8 6
  189.1269 642296.5 114
  199.1115 163053.5 29
//