ACCESSION: MSBNK-UFZ-WANA241213D9F1PH
RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0597-7900000000-ecbf4a394dd7a3bf9104
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0492 C4H6N+ 1 68.0495 -4.36
  69.0332 C4H5O+ 1 69.0335 -4.38
  69.0696 C5H9+ 1 69.0699 -3.5
  70.0649 C4H8N+ 1 70.0651 -3.69
  72.0805 C4H10N+ 1 72.0808 -3.91
  73.0883 C4H11N+ 1 73.0886 -3.61
  77.0384 C6H5+ 1 77.0386 -2.16
  79.054 C6H7+ 1 79.0542 -2.83
  80.0492 C5H6N+ 1 80.0495 -3.02
  81.0571 C5H7N+ 1 81.0573 -2.87
  81.0697 C6H9+ 1 81.0699 -2.72
  82.0649 C5H8N+ 1 82.0651 -2.44
  83.0853 C6H11+ 1 83.0855 -2.43
  84.0806 C5H10N+ 1 84.0808 -2.45
  86.0962 C5H12N+ 1 86.0964 -2.82
  91.054 C7H7+ 1 91.0542 -2.15
  94.0649 C6H8N+ 1 94.0651 -1.92
  95.0727 C6H9N+ 1 95.073 -3.12
  95.0852 C7H11+ 1 95.0855 -2.99
  96.0806 C6H10N+ 1 96.0808 -2.15
  97.0282 C5H5O2+ 1 97.0284 -2.38
  105.0333 C7H5O+ 1 105.0335 -2.23
  107.0489 C7H7O+ 1 107.0491 -2.13
  107.0853 C8H11+ 1 107.0855 -2.35
  108.0805 C7H10N+ 1 108.0808 -2.8
  109.0883 C7H11N+ 1 109.0886 -2.43
  113.023 C5H5O3+ 1 113.0233 -2.69
  117.0699 C9H9+ 1 117.0699 -0.21
  121.0645 C8H9O+ 1 121.0648 -2.71
  122.0961 C8H12N+ 1 122.0964 -2.74
  124.1118 C8H14N+ 1 124.1121 -2.28
  125.1196 C8H15N+ 1 125.1199 -2.75
  128.0622 C10H8+ 1 128.0621 1.08
  129.0696 C10H9+ 1 129.0699 -2.35
  142.1223 C8H16NO+ 1 142.1226 -2.19
  143.085 C11H11+ 1 143.0855 -3.76
  157.0642 C11H9O+ 1 157.0648 -3.45
  171.1165 C13H15+ 1 171.1168 -1.82
  173.0591 C11H9O2+ 1 173.0597 -3.37
  181.1009 C14H13+ 1 181.1012 -1.33
  185.059 C12H9O2+ 1 185.0597 -3.89
  187.0747 C12H11O2+ 1 187.0754 -3.49
  189.127 C13H17O+ 1 189.1274 -2.03
  199.1113 C14H15O+ 1 199.1117 -2.43
  203.0704 C12H11O3+ 1 203.0703 0.75
  258.1494 C16H20NO2+ 1 258.1489 1.93
  340.2277 C22H30NO2+ 1 340.2271 1.84
  358.2363 C22H32NO3+ 1 358.2377 -3.96
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  68.0492 830872.1 114
  69.0332 900517.9 123
  69.0696 179010.5 24
  70.0649 247991.5 34
  72.0805 3424664.5 470
  73.0883 153861.7 21
  77.0384 53870.1 7
  79.054 715038.3 98
  80.0492 219678.4 30
  81.0571 195168.8 26
  81.0697 404528.4 55
  82.0649 1104081.2 151
  83.0853 260590.2 35
  84.0806 149145 20
  86.0962 181409.4 24
  91.054 522176.6 71
  94.0649 817302.9 112
  95.0727 346936.3 47
  95.0852 70850.3 9
  96.0806 1450741.4 199
  97.0282 3007160 413
  105.0333 2908712.8 399
  107.0489 1120471 153
  107.0853 63525.2 8
  108.0805 369824.3 50
  109.0883 457107.9 62
  113.023 52593.2 7
  117.0699 59917.4 8
  121.0645 38887.8 5
  122.0961 351134.8 48
  124.1118 1788456.4 245
  125.1196 126089 17
  128.0622 42386.6 5
  129.0696 605427.1 83
  142.1223 7268672.5 999
  143.085 126705.9 17
  157.0642 109790.5 15
  171.1165 775084.2 106
  173.0591 42487.7 5
  181.1009 73142.9 10
  185.059 61741 8
  187.0747 67942.4 9
  189.127 1381732.2 189
  199.1113 420190.8 57
  203.0704 57668.5 7
  258.1494 52502.5 7
  340.2277 50113.1 6
  358.2363 202947.3 27
//