ACCESSION: MSBNK-UFZ-WANA2412237762PH
RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-05fu-9600000000-2e691b9ae698c1e83000
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0804 C4H10N+ 1 72.0808 -4.56
  74.0962 C4H12N+ 1 74.0964 -3.54
  77.0383 C6H5+ 1 77.0386 -4.17
  79.0539 C6H7+ 1 79.0542 -3.54
  80.0492 C5H6N+ 1 80.0495 -3.54
  81.057 C5H7N+ 1 81.0573 -3.2
  81.0696 C6H9+ 1 81.0699 -3.8
  83.0853 C6H11+ 1 83.0855 -2.21
  86.0961 C5H12N+ 1 86.0964 -3.34
  91.054 C7H7+ 1 91.0542 -3
  93.0696 C7H9+ 1 93.0699 -3.2
  94.0649 C6H8N+ 1 94.0651 -2.9
  95.0726 C6H9N+ 1 95.073 -3.92
  96.0805 C6H10N+ 1 96.0808 -2.7
  97.0281 C5H5O2+ 1 97.0284 -3.39
  105.0332 C7H5O+ 1 105.0335 -3.12
  107.0488 C7H7O+ 1 107.0491 -3.07
  108.0805 C7H10N+ 1 108.0808 -2.53
  117.0694 C9H9+ 1 117.0699 -4.43
  128.0618 C10H8+ 1 128.0621 -2.23
  129.0695 C10H9+ 1 129.0699 -3.04
  141.0696 C11H9+ 1 141.0699 -1.94
  142.1223 C8H16NO+ 1 142.1226 -2.7
  143.0851 C11H11+ 1 143.0855 -3.21
  157.0643 C11H9O+ 1 157.0648 -3.24
  171.1165 C13H15+ 1 171.1168 -1.75
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  72.0804 2406452.8 999
  74.0962 70142.4 29
  77.0383 84305.4 34
  79.0539 528615.4 219
  80.0492 92757.7 38
  81.057 111657.6 46
  81.0696 86220.5 35
  83.0853 80225.9 33
  86.0961 80081.1 33
  91.054 530705.8 220
  93.0696 34349.6 14
  94.0649 226831 94
  95.0726 27928.9 11
  96.0805 69692.9 28
  97.0281 191178.2 79
  105.0332 897407.1 372
  107.0488 772039 320
  108.0805 129308.5 53
  117.0694 74473.2 30
  128.0618 55616.7 23
  129.0695 331009.1 137
  141.0696 27386.7 11
  142.1223 826716.7 343
  143.0851 62250.5 25
  157.0643 23966.3 9
  171.1165 45065.6 18
//