ACCESSION: MSBNK-Eawag-EQ302501
RECORD_TITLE: Oxybutynin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3025

CH$NAME: Oxybutynin
CH$NAME: 2-cyclohexyl-2-hydroxy-2-phenyl-acetic acid 4-(diethylamino)but-2-ynyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₃₁NO₃
CH$EXACT_MASS: 357.23039
CH$SMILES: CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
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 C07360
CH$LINK: PUBCHEM CID:4634
CH$LINK: INCHIKEY XIQVNETUBQGFHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4473
CH$LINK: COMPTOX DTXSID0023406

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 358.2382
MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-0a4i-0009000000-ca7fded3c414981568e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0806 C4H10N+ 1 72.0808 -2.3
  96.0808 C6H10N+ 1 96.0808 0.77
  97.0284 C5H5O2+ 1 97.0284 0.15
  105.0331 C7H5O+ 1 105.0335 -3.34
  124.1122 C8H14N+ 1 124.1121 0.68
  142.1228 C8H16NO+ 1 142.1226 0.91
  258.1495 C16H20NO2+ 1 258.1489 2.65
  340.2275 C22H30NO2+ 1 340.2271 1.07
  358.238 C22H32NO3+ 1 358.2377 0.81
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  72.0806 2394632.8 1
  96.0808 1912007.5 1
  97.0284 1922393.3 1
  105.0331 2419548.5 1
  124.1122 23828526.6 15
  142.1228 10427800.9 6
  258.1495 3348112.4 2
  340.2275 21786039.7 14
  358.238 1509665814.3 999
//