ACCESSION: MSBNK-Eawag-EQ302506
RECORD_TITLE: Oxybutynin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0adi-9200000000-4ee96335c41ac4541fdd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0153 C4H2+ 1 50.0151 3.77
  51.0231 C4H3+ 1 51.0229 3.79
  53.0024 C3HO+ 1 53.0022 3.75
  53.0387 C4H5+ 1 53.0386 2.89
  54.034 C3H4N+ 1 54.0338 2.86
  55.0544 C4H7+ 1 55.0542 2.42
  56.0495 C3H6N+ 1 56.0495 -0.46
  58.0652 C3H8N+ 1 58.0651 1.97
  63.0078 CH3O3+ 1 63.0077 2.06
  65.0387 C5H5+ 1 65.0386 1.13
  67.0417 C4H5N+ 1 67.0417 1.33
  67.0543 C5H7+ 1 67.0542 1.54
  68.0496 C4H6N+ 1 68.0495 1.24
  69.0336 C4H5O+ 1 69.0335 1.14
  69.0699 C5H9+ 1 69.0699 0.63
  70.0652 C4H8N+ 1 70.0651 1.2
  72.0808 C4H10N+ 1 72.0808 0.75
  74.0965 C4H12N+ 1 74.0964 0.33
  77.0385 C6H5+ 1 77.0386 -0.99
  79.0543 C6H7+ 1 79.0542 1.31
  80.0496 C5H6N+ 1 80.0495 1.43
  81.0574 C5H7N+ 1 81.0573 1.35
  81.07 C6H9+ 1 81.0699 1.52
  82.0651 C5H8N+ 1 82.0651 -0.31
  83.0857 C6H11+ 1 83.0855 1.72
  86.0965 C5H12N+ 1 86.0964 0.86
  91.0543 C7H7+ 1 91.0542 1.03
  93.0573 C6H7N+ 1 93.0573 0.21
  93.0701 C7H9+ 1 93.0699 2.18
  94.0652 C6H8N+ 1 94.0651 0.9
  95.0492 C6H7O+ 1 95.0491 0.93
  96.0446 C5H6NO+ 1 96.0444 2.29
  96.081 C6H10N+ 1 96.0808 2.13
  97.0285 C5H5O2+ 1 97.0284 1.07
  103.0544 C8H7+ 1 103.0542 1.78
  105.0336 C7H5O+ 1 105.0335 1.32
  105.0448 C6H5N2+ 1 105.0447 1.1
  107.0493 C7H7O+ 1 107.0491 1.2
  108.081 C7H10N+ 1 108.0808 1.8
  115.0544 C9H7+ 1 115.0542 1.77
  117.07 C9H9+ 1 117.0699 0.97
  121.065 C8H9O+ 1 121.0648 1.97
  128.0622 C10H8+ 1 128.0621 1.47
  129.07 C10H9+ 1 129.0699 1.11
  141.0702 C11H9+ 1 141.0699 2.01
  142.1229 C8H16NO+ 1 142.1226 1.9
  143.0856 C11H11+ 1 143.0855 0.44
  145.0651 C10H9O+ 1 145.0648 1.99
  155.0609 C10H7N2+ 1 155.0604 3.71
  157.0652 C11H9O+ 1 157.0648 2.47
  165.0703 C13H9+ 1 165.0699 2.75
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  50.0153 1355249.6 11
  51.0231 609550.5 5
  53.0024 744685.3 6
  53.0387 2761786.3 22
  54.034 11282820 93
  55.0544 1931305.5 16
  56.0495 257472.9 2
  58.0652 84528919.9 700
  63.0078 1434820.9 11
  65.0387 2183392.2 18
  67.0417 2845335.2 23
  67.0543 7179197.5 59
  68.0496 18249803.5 151
  69.0336 10906776.4 90
  69.0699 3858004.1 31
  70.0652 666363.9 5
  72.0808 120497472.6 999
  74.0965 6109250.7 50
  77.0385 3080779.2 25
  79.0543 60507243.4 501
  80.0496 12397884.3 102
  81.0574 7793250.9 64
  81.07 3660250.4 30
  82.0651 2349820.7 19
  83.0857 3150856 26
  86.0965 4095831.4 33
  91.0543 42571990.3 352
  93.0573 433127 3
  93.0701 1050786.4 8
  94.0652 19465877.6 161
  95.0492 28726910.3 238
  96.0446 538810.1 4
  96.081 1955430.3 16
  97.0285 3627998.7 30
  103.0544 3193117.2 26
  105.0336 43498412.1 360
  105.0448 7640429 63
  107.0493 26641653.4 220
  108.081 7173287.5 59
  115.0544 4055581.9 33
  117.07 5637261.5 46
  121.065 634430.4 5
  128.0622 7342067.7 60
  129.07 21042652 174
  141.0702 1738592.1 14
  142.1229 14124057.2 117
  143.0856 2787908.2 23
  145.0651 1514087.6 12
  155.0609 767296.2 6
  157.0652 1243766.7 10
  165.0703 1473102.5 12
//