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MassBank Record: AU251603

Oxybutynin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

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

ACCESSION: AU251603
RECORD_TITLE: Oxybutynin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.478 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$FOCUSED_ION: BASE_PEAK 358.2383
MS$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$SPLASH: splash10-052f-0904000000-59be0deced753a873cac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0692 C9H9+ 1 117.0699 -5.54
  122.0953 C8H12N+ 2 122.0964 -9.05
  124.1112 C8H14N+ 2 124.1121 -6.67
  125.1154 C7[13]CH14N+ 1 125.116 -4.34
  128.061 C10H8+ 1 128.0621 -8.17
  129.0686 C10H9+ 1 129.0699 -9.61
  130.0723 C9[13]CH9+ 1 130.0738 -11.35
  141.0685 C11H9+ 1 141.0699 -9.92
  142.1216 C8H16NO+ 1 142.1226 -7
  143.0843 C11H11+ 1 143.0855 -8.73
  143.1249 C7[13]CH16NO+ 1 143.1265 -11.77
  157.0633 C11H9O+ 1 157.0648 -9.8
  171.1158 C13H15+ 1 171.1168 -6.18
  172.1191 C12[13]CH15+ 1 172.1207 -9.45
  173.0589 C11H9O2+ 1 173.0597 -4.84
  181.0995 C14H13+ 1 181.1012 -9.37
  185.0583 C12H9O2+ 1 185.0597 -7.55
  187.074 C12H11O2+ 1 187.0754 -7.2
  189.1265 C13H17O+ 1 189.1274 -4.6
  190.1299 C12[13]CH17O+ 1 190.1313 -7.2
  199.1108 C14H15O+ 1 199.1117 -4.91
  200.1142 C13[13]CH15O+ 1 200.1156 -7.22
  203.0695 C12H11O3+ 2 203.0703 -3.87
  211.0979 C14H13NO+ 1 211.0992 -6.04
  212.1062 C14H14NO+ 1 212.107 -3.76
  217.1215 C14H17O2+ 1 217.1223 -3.91
  229.1089 C14H15NO2+ 1 229.1097 -3.7
  258.1484 C16H20NO2+ 1 258.1489 -1.82
  259.1524 C15[13]CH20NO2+ 1 259.1528 -1.56
  267.1376 C18H19O2+ 1 267.138 -1.48
  340.2267 C22H30NO2+ 1 340.2271 -1.21
  341.2298 C21[13]CH30NO2+ 1 341.231 -3.48
  358.2379 C22H32NO3+ 1 358.2377 0.59
  359.2407 C21[13]CH32NO3+ 1 359.2416 -2.48
  360.2439 C20[13]C2H32NO3+ 1 360.2449 -2.98
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  117.0692 2148 5
  122.0953 16352 38
  124.1112 106528 253
  125.1154 11328 26
  128.061 4520 10
  129.0686 30876 73
  130.0723 3240 7
  141.0685 3496 8
  142.1216 419924 999
  143.0843 6788 16
  143.1249 32376 77
  157.0633 6700 15
  171.1158 55076 131
  172.1191 7948 18
  173.0589 8124 19
  181.0995 5812 13
  185.0583 8412 20
  187.074 8888 21
  189.1265 103044 245
  190.1299 14408 34
  199.1108 33924 80
  200.1142 5764 13
  203.0695 9960 23
  211.0979 3316 7
  212.1062 3052 7
  217.1215 3040 7
  229.1089 4888 11
  258.1484 11936 28
  259.1524 2688 6
  267.1376 7176 17
  340.2267 42336 100
  341.2298 9288 22
  358.2379 288084 685
  359.2407 60044 142
  360.2439 8344 19
//

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