ACCESSION: MSBNK-UFZ-WANA241205070APH
RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 9.043 min

MS$FOCUSED_ION: BASE_PEAK 358.2381
MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 64067528
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$SPLASH: splash10-0a4i-0709000000-ea94cb389475a8760901
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0648 C6H8N+ 1 94.0651 -3.18
  96.0805 C6H10N+ 1 96.0808 -2.37
  105.0333 C7H5O+ 1 105.0335 -2.25
  107.0487 C7H7O+ 1 107.0491 -3.7
  107.0853 C8H11+ 1 107.0855 -2.14
  108.0809 C7H10N+ 1 108.0808 1.29
  109.0883 C7H11N+ 1 109.0886 -2.42
  122.0962 C8H12N+ 1 122.0964 -2.01
  124.1118 C8H14N+ 1 124.1121 -2.21
  129.0695 C10H9+ 1 129.0699 -2.93
  142.1223 C8H16NO+ 1 142.1226 -2.23
  171.1164 C13H15+ 1 171.1168 -2.63
  185.0595 C12H9O2+ 1 185.0597 -1.09
  187.0751 C12H11O2+ 1 187.0754 -1.22
  189.127 C13H17O+ 1 189.1274 -1.88
  199.1112 C14H15O+ 1 199.1117 -2.49
  203.0696 C12H11O3+ 1 203.0703 -3.29
  258.1481 C16H20NO2+ 1 258.1489 -2.9
  267.1375 C18H19O2+ 1 267.138 -1.66
  340.2262 C22H30NO2+ 1 340.2271 -2.53
  358.2367 C22H32NO3+ 1 358.2377 -2.66
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  94.0648 107982.9 13
  96.0805 501242.9 63
  105.0333 382663.5 48
  107.0487 53555.4 6
  107.0853 48937.9 6
  108.0809 41531.8 5
  109.0883 127333.7 16
  122.0962 207012.2 26
  124.1118 3256027.8 415
  129.0695 58164.1 7
  142.1223 1961606.9 250
  171.1164 183295.6 23
  185.0595 35211.2 4
  187.0751 45484 5
  189.127 282799.1 36
  199.1112 97571.3 12
  203.0696 33199.9 4
  258.1481 206501.2 26
  267.1375 74226.4 9
  340.2262 700802.5 89
  358.2367 7836392.5 999
//