ACCESSION: MSBNK-UFZ-WANA241211C9CFPH
RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-05fv-5901000000-df0878affac26a02cdf8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0492 C4H6N+ 1 68.0495 -4.47
  69.0332 C4H5O+ 1 69.0335 -4.6
  70.0648 C4H8N+ 1 70.0651 -4.34
  72.0805 C4H10N+ 1 72.0808 -4.12
  73.0884 C4H11N+ 1 73.0886 -2.77
  79.054 C6H7+ 1 79.0542 -2.92
  80.0493 C5H6N+ 1 80.0495 -1.69
  81.0571 C5H7N+ 1 81.0573 -2.02
  81.0696 C6H9+ 1 81.0699 -3.09
  82.0649 C5H8N+ 1 82.0651 -2.91
  83.0853 C6H11+ 1 83.0855 -2.62
  84.0806 C5H10N+ 1 84.0808 -2
  86.0962 C5H12N+ 1 86.0964 -2.82
  91.054 C7H7+ 1 91.0542 -2.4
  94.0649 C6H8N+ 1 94.0651 -2.08
  95.0727 C6H9N+ 1 95.073 -2.31
  95.0854 C7H11+ 1 95.0855 -1.22
  96.0806 C6H10N+ 1 96.0808 -2.23
  97.0282 C5H5O2+ 1 97.0284 -2.62
  105.0332 C7H5O+ 1 105.0335 -2.45
  107.0489 C7H7O+ 1 107.0491 -2.34
  107.0852 C8H11+ 1 107.0855 -3.49
  108.0805 C7H10N+ 1 108.0808 -2.59
  109.0883 C7H11N+ 1 109.0886 -2.71
  113.0229 C5H5O3+ 1 113.0233 -3.43
  122.0962 C8H12N+ 1 122.0964 -2.18
  124.1118 C8H14N+ 1 124.1121 -2.34
  125.1193 C8H15N+ 1 125.1199 -4.77
  129.0696 C10H9+ 1 129.0699 -2.46
  142.1223 C8H16NO+ 1 142.1226 -2.29
  143.0854 C11H11+ 1 143.0855 -0.88
  157.0645 C11H9O+ 1 157.0648 -1.89
  171.1164 C13H15+ 1 171.1168 -2.54
  173.0594 C11H9O2+ 1 173.0597 -1.78
  185.0593 C12H9O2+ 1 185.0597 -2.07
  187.075 C12H11O2+ 1 187.0754 -1.78
  189.127 C13H17O+ 1 189.1274 -2.11
  199.1113 C14H15O+ 1 199.1117 -2.36
  203.0696 C12H11O3+ 1 203.0703 -3.38
  229.1097 C14H15NO2+ 1 229.1097 -0.19
  258.1484 C16H20NO2+ 1 258.1489 -1.85
  267.1377 C18H19O2+ 1 267.138 -0.89
  340.2265 C22H30NO2+ 1 340.2271 -1.84
  358.2367 C22H32NO3+ 1 358.2377 -2.77
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  68.0492 669195.9 92
  69.0332 563570.8 78
  70.0648 388015 53
  72.0805 2069147.8 287
  73.0884 114079.6 15
  79.054 584786.6 81
  80.0493 102199.4 14
  81.0571 93861.3 13
  81.0696 508826.4 70
  82.0649 1660657 230
  83.0853 286055.9 39
  84.0806 179160.2 24
  86.0962 168980.2 23
  91.054 315854 43
  94.0649 715043.4 99
  95.0727 476930.6 66
  95.0854 121467.2 16
  96.0806 1869439 259
  97.0282 2954902.2 409
  105.0332 2295915.5 318
  107.0489 401234.2 55
  107.0852 138460.5 19
  108.0805 268774.7 37
  109.0883 637908.9 88
  113.0229 43719.3 6
  122.0962 698607.1 96
  124.1118 5899108.5 818
  125.1193 115215.8 15
  129.0696 361498.3 50
  142.1223 7202241.5 999
  143.0854 48684.8 6
  157.0645 58811.6 8
  171.1164 829079.1 114
  173.0594 86844.2 12
  185.0593 82455.3 11
  187.075 174404.6 24
  189.127 1528268.2 211
  199.1113 454587.8 63
  203.0696 113699.8 15
  229.1097 64321.3 8
  258.1484 224519.3 31
  267.1377 108807.9 15
  340.2265 522397.8 72
  358.2367 2989544.8 414
//