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MassBank Record: MSBNK-Eawag-EQ302504

Oxybutynin; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ302504
RECORD_TITLE: Oxybutynin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0abc-9500000000-71ea5dc94f4b2826c6ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 2.62
  53.0388 C4H5+ 1 53.0386 3.46
  54.034 C3H4N+ 1 54.0338 2.86
  55.0544 C4H7+ 1 55.0542 2.79
  56.0496 C3H6N+ 1 56.0495 2.93
  58.0652 C3H8N+ 1 58.0651 1.62
  59.0492 C3H7O+ 1 59.0491 1.67
  63.0078 CH3O3+ 1 63.0077 1.74
  65.0387 C5H5+ 1 65.0386 1.9
  67.0417 C4H5N+ 1 67.0417 1.04
  67.0543 C5H7+ 1 67.0542 1.09
  68.0495 C4H6N+ 1 68.0495 0.95
  69.0335 C4H5O+ 1 69.0335 0.71
  69.0699 C5H9+ 1 69.0699 0.63
  70.0651 C4H8N+ 1 70.0651 0.06
  71.0492 C4H7O+ 1 71.0491 0.69
  72.0808 C4H10N+ 1 72.0808 0.48
  73.0886 C4H11N+ 1 73.0886 0.26
  74.0965 C4H12N+ 1 74.0964 0.33
  77.0386 C6H5+ 1 77.0386 -0.09
  79.0543 C6H7+ 1 79.0542 0.93
  80.0496 C5H6N+ 1 80.0495 1.05
  81.0574 C5H7N+ 1 81.0573 1.1
  81.07 C6H9+ 1 81.0699 1.15
  82.0652 C5H8N+ 1 82.0651 0.91
  83.0731 C5H9N+ 1 83.073 1.68
  83.0856 C6H11+ 1 83.0855 0.88
  84.0809 C5H10N+ 1 84.0808 1.24
  86.0965 C5H12N+ 1 86.0964 0.63
  91.0543 C7H7+ 1 91.0542 0.59
  93.0573 C6H7N+ 1 93.0573 -0.11
  93.07 C7H9+ 1 93.0699 1.32
  94.0652 C6H8N+ 1 94.0651 0.79
  95.0492 C6H7O+ 1 95.0491 0.83
  95.073 C6H9N+ 1 95.073 0.94
  95.0856 C7H11+ 1 95.0855 0.66
  96.0809 C6H10N+ 1 96.0808 0.98
  97.0285 C5H5O2+ 1 97.0284 0.97
  98.0964 C6H12N+ 1 98.0964 -0.06
  99.0805 C6H11O+ 1 99.0804 0.59
  103.0543 C8H7+ 1 103.0542 1.2
  105.0336 C7H5O+ 1 105.0335 1.23
  107.0493 C7H7O+ 1 107.0491 1.11
  108.0809 C7H10N+ 1 108.0808 1.24
  109.0888 C7H11N+ 1 109.0886 1.37
  110.0964 C7H12N+ 1 110.0964 -0.6
  111.0806 C7H11O+ 1 111.0804 1.16
  113.0233 C5H5O3+ 1 113.0233 0.17
  114.0913 C6H12NO+ 1 114.0913 -0.09
  115.0542 C9H7+ 1 115.0542 -0.41
  117.0699 C9H9+ 1 117.0699 -0.06
  121.0649 C8H9O+ 1 121.0648 0.98
  122.0965 C8H12N+ 1 122.0964 0.69
  124.1123 C8H14N+ 1 124.1121 1.48
  125.1201 C8H15N+ 1 125.1199 1.35
  128.0621 C10H8+ 1 128.0621 0.46
  129.07 C10H9+ 1 129.0699 0.96
  131.0857 C10H11+ 1 131.0855 1.02
  141.0699 C11H9+ 1 141.0699 0.38
  142.1229 C8H16NO+ 1 142.1226 1.54
  143.0858 C11H11+ 1 143.0855 1.77
  145.0651 C10H9O+ 1 145.0648 1.85
  155.0491 C11H7O+ 1 155.0491 -0.33
  155.0607 C10H7N2+ 1 155.0604 2.03
  155.0861 C12H11+ 1 155.0855 3.76
  157.065 C11H9O+ 1 157.0648 1.01
  165.0699 C13H9+ 1 165.0699 0.14
  166.0773 C13H10+ 1 166.0777 -2.12
  169.1012 C13H13+ 1 169.1012 0.43
  171.1169 C13H15+ 1 171.1168 0.54
  173.06 C11H9O2+ 1 173.0597 1.64
  181.101 C14H13+ 1 181.1012 -0.98
  183.1045 C13H13N+ 1 183.1043 1.2
  185.0597 C12H9O2+ 1 185.0597 -0.25
  189.1276 C13H17O+ 1 189.1274 1.1
  199.1119 C14H15O+ 1 199.1117 0.95
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  51.0231 399058.3 2
  53.0388 632753.9 3
  54.034 16125469.2 100
  55.0544 1292870.6 8
  56.0496 1344756.6 8
  58.0652 58289165.9 364
  59.0492 780932.7 4
  63.0078 1946415.2 12
  65.0387 706235.2 4
  67.0417 1320579.4 8
  67.0543 8850692.5 55
  68.0495 31150242.1 194
  69.0335 31480504.2 196
  69.0699 5058117.9 31
  70.0651 3980559.7 24
  71.0492 1339772.1 8
  72.0808 159701352.7 999
  73.0886 3408522.7 21
  74.0965 2920258.1 18
  77.0386 1973280.3 12
  79.0543 33974261.6 212
  80.0496 10273357.5 64
  81.0574 11280340.7 70
  81.07 8960074.1 56
  82.0652 14212366.4 88
  83.0731 470223 2
  83.0856 7847465.9 49
  84.0809 3222096.7 20
  86.0965 5481968.8 34
  91.0543 34967475 218
  93.0573 395870.9 2
  93.07 2439317.4 15
  94.0652 31663001.6 198
  95.0492 11399399.7 71
  95.073 5796872 36
  95.0856 794430.6 4
  96.0809 16583419 103
  97.0285 44948340.6 281
  98.0964 576296.8 3
  99.0805 566445.3 3
  103.0543 691042.6 4
  105.0336 87589473.5 547
  107.0493 56181286.8 351
  108.0809 13129921.6 82
  109.0888 6420340.6 40
  110.0964 410981.2 2
  111.0806 398605 2
  113.0233 653153.5 4
  114.0913 431728.9 2
  115.0542 1761570.9 11
  117.0699 4555704.4 28
  121.0649 2311349.2 14
  122.0965 4139078.7 25
  124.1123 5185553 32
  125.1201 344745.7 2
  128.0621 2134181.3 13
  129.07 23421226.3 146
  131.0857 387356 2
  141.0699 1837546.3 11
  142.1229 114902297.8 718
  143.0858 5742970.5 35
  145.0651 428293.3 2
  155.0491 424002.9 2
  155.0607 474227.3 2
  155.0861 637182.2 3
  157.065 4377426.9 27
  165.0699 409987.9 2
  166.0773 585041.8 3
  169.1012 405007.4 2
  171.1169 10917452.7 68
  173.06 1517435.2 9
  181.101 1389376.4 8
  183.1045 491223 3
  185.0597 705506.7 4
  189.1276 13444693.1 84
  199.1119 4841345.8 30
//

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