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MassBank Record: AU251604

Oxybutynin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

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

ACCESSION: AU251604
RECORD_TITLE: Oxybutynin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.488 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$FOCUSED_ION: BASE_PEAK 358.2387
MS$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$SPLASH: splash10-0006-0900000000-8a523b21087b5d055646
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0541 C9H7+ 1 115.0542 -1.42
  117.0692 C9H9+ 1 117.0699 -6.01
  121.064 C8H9O+ 1 121.0648 -6.49
  122.0955 C8H12N+ 2 122.0964 -7.48
  124.1116 C8H14N+ 2 124.1121 -3.87
  125.1175 C5H17O3+ 2 125.1172 2.36
  127.0532 C10H7+ 1 127.0542 -8.2
  128.0611 C10H8+ 1 128.0621 -7.3
  129.0691 C10H9+ 1 129.0699 -6.26
  130.0727 C9[13]CH9+ 1 130.0738 -8.47
  133.0645 C9H9O+ 1 133.0648 -2.36
  141.0691 C11H9+ 1 141.0699 -5.2
  142.1218 C8H16NO+ 1 142.1226 -5.76
  143.0848 C11H11+ 1 143.0855 -5.11
  143.1251 C7[13]CH16NO+ 1 143.1265 -10.44
  144.0877 C10[13]CH11+ 1 144.0894 -11.76
  145.0638 C10H9O+ 1 145.0648 -6.93
  155.0592 C7H9NO3+ 1 155.0577 9.4
  155.0835 C12H11+ 1 155.0855 -12.79
  157.0636 C11H9O+ 1 157.0648 -7.28
  165.0684 C13H9+ 1 165.0699 -8.68
  166.0765 C13H10+ 1 166.0777 -7.32
  167.0836 C13H11+ 1 167.0855 -11.4
  169.101 C13H13+ 1 169.1012 -1.2
  171.1161 C13H15+ 1 171.1168 -4.53
  172.1195 C12[13]CH15+ 1 172.1207 -6.9
  173.0592 C11H9O2+ 1 173.0597 -3.14
  179.0857 C14H11+ 1 179.0855 1.15
  181.0999 C14H13+ 1 181.1012 -7.17
  183.1034 C13H13N+ 2 183.1043 -4.78
  184.1105 C10H16O3+ 2 184.1094 6.21
  185.0589 C12H9O2+ 1 185.0597 -4.15
  187.0752 C12H11O2+ 1 187.0754 -0.59
  189.1266 C13H17O+ 1 189.1274 -4.3
  190.1297 C12[13]CH17O+ 1 190.1313 -8.61
  199.1106 C14H15O+ 1 199.1117 -5.67
  200.1137 C13[13]CH15O+ 1 200.1156 -9.54
  203.0691 C12H11O3+ 2 203.0703 -5.87
  358.2388 C22H32NO3+ 1 358.2377 3.12
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  115.0541 3160 11
  117.0692 3536 13
  121.064 1724 6
  122.0955 5036 19
  124.1116 8540 32
  125.1175 1552 5
  127.0532 1476 5
  128.0611 11580 43
  129.0691 44148 167
  130.0727 4792 18
  133.0645 1408 5
  141.0691 4120 15
  142.1218 263732 999
  143.0848 12708 48
  143.1251 24800 93
  144.0877 1700 6
  145.0638 1512 5
  155.0592 3212 12
  155.0835 2588 9
  157.0636 8428 31
  165.0684 2148 8
  166.0765 2624 9
  167.0836 1520 5
  169.101 1924 7
  171.1161 37076 140
  172.1195 5416 20
  173.0592 4796 18
  179.0857 1536 5
  181.0999 4152 15
  183.1034 2264 8
  184.1105 1968 7
  185.0589 2628 9
  187.0752 1704 6
  189.1266 47040 178
  190.1297 6956 26
  199.1106 16032 60
  200.1137 2228 8
  203.0691 1828 6
  358.2388 2908 11
//

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