ACCESSION: MSBNK-UFZ-WANA241225AF82PH
RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a6u-8900000000-71da38d1cc1c4cbe1f50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0382 C6H5+ 1 77.0386 -4.27
  79.0539 C6H7+ 1 79.0542 -4.12
  80.0491 C5H6N+ 1 80.0495 -4.3
  81.057 C5H7N+ 1 81.0573 -3.29
  81.0696 C6H9+ 1 81.0699 -3.8
  82.0649 C5H8N+ 1 82.0651 -2.4
  83.0852 C6H11+ 1 83.0855 -3.87
  86.0961 C5H12N+ 1 86.0964 -3.78
  91.0539 C7H7+ 1 91.0542 -3.58
  93.0697 C7H9+ 1 93.0699 -1.56
  94.0648 C6H8N+ 1 94.0651 -3.63
  95.0489 C6H7O+ 1 95.0491 -2.74
  96.0805 C6H10N+ 1 96.0808 -2.94
  97.028 C5H5O2+ 1 97.0284 -3.95
  105.0331 C7H5O+ 1 105.0335 -3.56
  107.0488 C7H7O+ 1 107.0491 -3.42
  108.0804 C7H10N+ 1 108.0808 -3.31
  115.0538 C9H7+ 1 115.0542 -3.45
  117.0695 C9H9+ 1 117.0699 -3.26
  121.0645 C8H9O+ 1 121.0648 -2.21
  128.0616 C10H8+ 1 128.0621 -3.42
  129.0694 C10H9+ 1 129.0699 -3.63
  141.0696 C11H9+ 1 141.0699 -1.83
  142.1222 C8H16NO+ 1 142.1226 -3.24
  143.085 C11H11+ 1 143.0855 -3.53
  165.0691 C13H9+ 1 165.0699 -4.52
  171.117 C13H15+ 1 171.1168 0.93
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  77.0382 67333.2 190
  79.0539 349429 990
  80.0491 55011.8 156
  81.057 45871.8 130
  81.0696 23274.3 66
  82.0649 17445.7 49
  83.0852 31475.9 89
  86.0961 31429.8 89
  91.0539 267868.5 759
  93.0697 13848.9 39
  94.0648 96729.5 274
  95.0489 18661.7 52
  96.0805 17429.4 49
  97.028 41898.9 118
  105.0331 352252.5 999
  107.0488 265695.8 753
  108.0804 43422.1 123
  115.0538 21384.8 60
  117.0695 38975.9 110
  121.0645 6919.2 19
  128.0616 37964.3 107
  129.0694 158298.5 448
  141.0696 6898.6 19
  142.1222 151761.7 430
  143.085 19890.3 56
  165.0691 6168.6 17
  171.117 7416.3 21
//