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MassBank Record: MSBNK-Athens_Univ-AU251606

Oxybutynin; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.1 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU251606
RECORD_TITLE: Oxybutynin; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.1 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2516

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$EXACT_MASS: 357.2303939
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.8-34.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.477 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 358.2391
MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-9607000000-43cd407465bbecd74531
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  47.0124 CH3O2+ 1 47.0128 -8.43
  53.0381 C4H5+ 1 53.0386 -9.9
  54.0333 C3H4N+ 1 54.0338 -9.37
  55.0536 C4H7+ 1 55.0542 -10.48
  56.0488 C3H6N+ 1 56.0495 -11.38
  58.0646 C3H8N+ 1 58.0651 -9.11
  67.0535 C5H7+ 1 67.0542 -10.38
  68.049 C4H6N+ 1 68.0495 -7.53
  69.0329 C4H5O+ 1 69.0335 -7.92
  69.0694 C5H9+ 1 69.0699 -7.54
  70.0646 C4H8N+ 1 70.0651 -7.72
  72.0803 C4H10N+ 1 72.0808 -6.1
  73.0874 C4H11N+ 2 73.0886 -16.23
  77.0378 C6H5+ 1 77.0386 -9.54
  79.0538 C6H7+ 1 79.0542 -4.81
  80.049 C5H6N+ 1 80.0495 -5.89
  81.0571 C5H7N+ 1 81.0573 -2.51
  81.0696 C6H9+ 1 81.0699 -3.74
  82.0649 C5H8N+ 1 82.0651 -3.2
  83.0701 C4[13]CH8N+ 1 83.069 13.11
  83.0853 C6H11+ 1 83.0855 -3.29
  84.0803 C5H10N+ 1 84.0808 -5.26
  86.0961 C5H12N+ 1 86.0964 -3.68
  91.0546 C7H7+ 1 91.0542 3.84
  94.0654 C6H8N+ 1 94.0651 2.71
  95.0494 C6H7O+ 1 95.0491 3.2
  95.0731 C6H9N+ 1 95.073 1.22
  95.0853 C7H11+ 1 95.0855 -2.27
  96.0811 C6H10N+ 1 96.0808 3.81
  97.0288 C5H5O2+ 1 97.0284 4.41
  98.0321 C4[13]CH5O2+ 1 98.0323 -1.81
  105.0344 C7H5O+ 1 105.0335 8.94
  106.0376 C6[13]CH5O+ 1 106.0374 1.8
  107.0503 C7H7O+ 1 107.0491 10.88
  107.0863 C8H11+ 1 107.0855 7.41
  108.0818 C7H10N+ 1 108.0808 9.92
  109.0895 C7H11N+ 1 109.0886 8.58
  122.0963 C8H12N+ 2 122.0964 -0.8
  124.1125 C8H14N+ 2 124.1121 3.33
  125.1163 C7[13]CH14N+ 1 125.116 2.48
  129.0695 C10H9+ 1 129.0699 -2.73
  142.1222 C8H16NO+ 1 142.1226 -3.17
  143.0843 C11H11+ 1 143.0855 -8.35
  143.1251 C7[13]CH16NO+ 1 143.1265 -10.21
  157.0638 C11H9O+ 1 157.0648 -6.57
  171.1162 C13H15+ 1 171.1168 -3.81
  172.1197 C12[13]CH15+ 1 172.1207 -5.79
  173.059 C11H9O2+ 1 173.0597 -4.18
  185.0585 C12H9O2+ 1 185.0597 -6.62
  187.0748 C12H11O2+ 1 187.0754 -3.16
  189.1269 C13H17O+ 1 189.1274 -2.42
  190.1299 C12[13]CH17O+ 1 190.1313 -7.17
  199.1115 C14H15O+ 1 199.1117 -0.98
  200.1143 C13[13]CH15O+ 1 200.1156 -6.9
  203.0698 C12H11O3+ 2 203.0703 -2.38
  229.1088 C14H15NO2+ 1 229.1097 -4.06
  258.1489 C16H20NO2+ 1 258.1489 0.11
  267.1373 C18H19O2+ 1 267.138 -2.63
  340.2282 C22H30NO2+ 1 340.2271 3.18
  341.2317 C21[13]CH30NO2+ 1 341.231 2.11
  358.2387 C22H32NO3+ 1 358.2377 2.83
  359.2418 C21[13]CH32NO3+ 1 359.2416 0.72
  360.2444 C20[13]C2H32NO3+ 1 360.2449 -1.45
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  47.0124 3936 5
  53.0381 3596 5
  54.0333 82388 118
  55.0536 26000 37
  56.0488 20968 30
  58.0646 59024 84
  67.0535 10928 15
  68.049 64648 92
  69.0329 46504 66
  69.0694 14292 20
  70.0646 23608 33
  72.0803 255016 366
  73.0874 18400 26
  77.0378 3560 5
  79.0538 50820 73
  80.049 15020 21
  81.0571 16456 23
  81.0696 30248 43
  82.0649 91372 131
  83.0701 5288 7
  83.0853 18248 26
  84.0803 12944 18
  86.0961 11328 16
  91.0546 32424 46
  94.0654 52024 74
  95.0494 5352 7
  95.0731 22500 32
  95.0853 4904 7
  96.0811 84672 121
  97.0288 175884 252
  98.0321 8576 12
  105.0344 146528 210
  106.0376 8008 11
  107.0503 36752 52
  107.0863 4900 7
  108.0818 15316 22
  109.0895 21908 31
  122.0963 19596 28
  124.1125 193816 278
  125.1163 17832 25
  129.0695 21700 31
  142.1222 239696 344
  143.0843 5148 7
  143.1251 20776 29
  157.0638 5144 7
  171.1162 32396 46
  172.1197 4204 6
  173.059 4104 5
  185.0585 3840 5
  187.0748 4564 6
  189.1269 65004 93
  190.1299 8972 12
  199.1115 20472 29
  200.1143 3980 5
  203.0698 5992 8
  229.1088 3620 5
  258.1489 18516 26
  267.1373 7112 10
  340.2282 81640 117
  341.2317 19708 28
  358.2387 695008 999
  359.2418 218804 314
  360.2444 31948 45
//

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