MassBank Record: MSBNK-UFZ-WANA241203B085PH
ACCESSION: MSBNK-UFZ-WANA241203B085PH
RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.043 min
MS$FOCUSED_ION: BASE_PEAK 358.2381
MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 64067528
MS$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$SPLASH: splash10-0a4i-0009000000-3a2cd03e9030769c3a6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0962 C8H12N+ 1 122.0964 -1.76
124.1117 C8H14N+ 1 124.1121 -2.83
142.1221 C8H16NO+ 1 142.1226 -3.52
258.1483 C16H20NO2+ 1 258.1489 -2.08
340.2258 C22H30NO2+ 1 340.2271 -3.69
358.2365 C22H32NO3+ 1 358.2377 -3.34
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
122.0962 36396.7 2
124.1117 423565.8 30
142.1221 178499.4 12
258.1483 50374.7 3
340.2258 237324.2 17
358.2365 13724799 999
//