ACCESSION: MSBNK-Eawag-EQ302502
RECORD_TITLE: Oxybutynin; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0a4i-6809000000-96b23747cce7288ac89a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.034 C3H4N+ 1 54.0338 2.67
  55.0544 C4H7+ 1 55.0542 3.15
  56.0496 C3H6N+ 1 56.0495 2.58
  58.0652 C3H8N+ 1 58.0651 0.59
  59.0493 C3H7O+ 1 59.0491 3.53
  67.0543 C5H7+ 1 67.0542 0.8
  68.0495 C4H6N+ 1 68.0495 0.8
  69.0336 C4H5O+ 1 69.0335 1.14
  69.0698 C5H9+ 1 69.0699 -0.53
  70.0652 C4H8N+ 1 70.0651 0.49
  71.0491 C4H7O+ 1 71.0491 -0.58
  72.0808 C4H10N+ 1 72.0808 0.61
  73.0886 C4H11N+ 1 73.0886 0.4
  74.0965 C4H12N+ 1 74.0964 0.73
  77.0385 C6H5+ 1 77.0386 -1.51
  79.0543 C6H7+ 1 79.0542 0.8
  80.0496 C5H6N+ 1 80.0495 1.55
  81.0574 C5H7N+ 1 81.0573 1.47
  81.07 C6H9+ 1 81.0699 1.15
  82.0652 C5H8N+ 1 82.0651 0.66
  83.073 C5H9N+ 1 83.073 0.95
  83.0856 C6H11+ 1 83.0855 0.88
  84.0809 C5H10N+ 1 84.0808 1
  86.0965 C5H12N+ 1 86.0964 0.51
  91.0542 C7H7+ 1 91.0542 -0.07
  94.0652 C6H8N+ 1 94.0651 0.79
  95.0491 C6H7O+ 1 95.0491 0.09
  95.073 C6H9N+ 1 95.073 0.62
  95.0856 C7H11+ 1 95.0855 0.45
  96.0809 C6H10N+ 1 96.0808 0.88
  97.0285 C5H5O2+ 1 97.0284 0.97
  98.0965 C6H12N+ 1 98.0964 0.45
  105.0336 C7H5O+ 1 105.0335 1.04
  107.0492 C7H7O+ 1 107.0491 0.55
  107.0856 C8H11+ 1 107.0855 0.68
  108.0809 C7H10N+ 1 108.0808 0.87
  109.0648 C7H9O+ 1 109.0648 -0.2
  109.0887 C7H11N+ 1 109.0886 1.18
  113.0234 C5H5O3+ 1 113.0233 0.7
  117.0698 C9H9+ 1 117.0699 -0.48
  122.0965 C8H12N+ 1 122.0964 0.61
  124.1122 C8H14N+ 1 124.1121 1
  125.1198 C8H15N+ 1 125.1199 -0.65
  129.07 C10H9+ 1 129.0699 1.11
  142.1228 C8H16NO+ 1 142.1226 1.47
  143.0856 C11H11+ 1 143.0855 0.16
  157.0649 C11H9O+ 1 157.0648 0.69
  169.1013 C13H13+ 1 169.1012 0.96
  171.1169 C13H15+ 1 171.1168 0.49
  173.0599 C11H9O2+ 1 173.0597 0.83
  181.1014 C14H13+ 1 181.1012 1.4
  185.0598 C12H9O2+ 1 185.0597 0.45
  187.0759 C12H11O2+ 1 187.0754 2.91
  189.1276 C13H17O+ 1 189.1274 1
  199.1119 C14H15O+ 1 199.1117 0.65
  203.0703 C12H11O3+ 1 203.0703 0.29
  257.1422 C16H19NO2+ 1 257.141 4.67
  258.1491 C16H20NO2+ 1 258.1489 0.91
  267.1384 C18H19O2+ 1 267.138 1.74
  340.2275 C22H30NO2+ 1 340.2271 1.25
  358.2381 C22H32NO3+ 1 358.2377 1.09
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  54.034 11169599.7 29
  55.0544 1295818.3 3
  56.0496 943035.4 2
  58.0652 7383379.3 19
  59.0493 385822.7 1
  67.0543 2447933.4 6
  68.0495 14211888.4 37
  69.0336 7860373.2 20
  69.0698 3644910.6 9
  70.0652 6164815.4 16
  71.0491 422311.4 1
  72.0808 35039082.3 92
  73.0886 801456.7 2
  74.0965 475846.9 1
  77.0385 493195.6 1
  79.0543 13883616.2 36
  80.0496 2596440 6
  81.0574 2139404.8 5
  81.07 11481748.7 30
  82.0652 40184454.7 105
  83.073 772023.1 2
  83.0856 7206612 18
  84.0809 4312796.4 11
  86.0965 3583720.1 9
  91.0542 6529371.2 17
  94.0652 13701264.7 36
  95.0491 591755.2 1
  95.073 9438492.9 24
  95.0856 2017112.2 5
  96.0809 32649350.8 85
  97.0285 53171392.8 139
  98.0965 490130.2 1
  105.0336 36868055.2 96
  107.0492 6114112.7 16
  107.0856 3395441 8
  108.0809 4723004.8 12
  109.0648 609840.6 1
  109.0887 11763985.3 30
  113.0234 499468.1 1
  117.0698 471371 1
  122.0965 12683128.6 33
  124.1122 163887827.7 430
  125.1198 3490066 9
  129.07 5974474.5 15
  142.1228 115727349.9 304
  143.0856 1438034.4 3
  157.0649 1885103.7 4
  169.1013 498684.7 1
  171.1169 15684908.5 41
  173.0599 2221590.8 5
  181.1014 1502833.4 3
  185.0598 2820664.1 7
  187.0759 3545029 9
  189.1276 23869878.8 62
  199.1119 9831152.6 25
  203.0703 3713331.9 9
  257.1422 423175.4 1
  258.1491 9135823.7 24
  267.1384 5824464.8 15
  340.2275 58478050.1 153
  358.2381 380194934.4 999
//