ACCESSION: MSBNK-Athens_Univ-AU251605
RECORD_TITLE: Oxybutynin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.472 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$FOCUSED_ION: BASE_PEAK 358.2376
MS$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$SPLASH: splash10-002f-0900000000-38f4b11f1aaa555d16a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -4.9
  116.0563 C8[13]CH7+ 1 116.0581 -16.08
  117.0687 C9H9+ 1 117.0699 -9.9
  118.0736 C8[13]CH9+ 1 118.0738 -1.24
  121.064 C8H9O+ 1 121.0648 -6.75
  122.096 C8H12N+ 2 122.0964 -3.52
  124.1119 C8H14N+ 2 124.1121 -1.16
  126.0446 C10H6+ 1 126.0464 -14
  127.0525 C10H7+ 1 127.0542 -13.5
  128.0607 C10H8+ 1 128.0621 -10.74
  129.0687 C10H9+ 1 129.0699 -8.95
  130.0724 C9[13]CH9+ 1 130.0738 -10.42
  131.0482 C9H7O+ 1 131.0491 -7.37
  131.0841 C10H11+ 1 131.0855 -10.71
  133.0276 C8H5O2+ 1 133.0284 -6.23
  133.0629 C9H9O+ 1 133.0648 -14.58
  135.043 C8H7O2+ 1 135.0441 -7.93
  139.0521 C11H7+ 1 139.0542 -14.96
  141.0686 C11H9+ 1 141.0699 -9.09
  142.1215 C8H16NO+ 1 142.1226 -7.71
  143.0842 C11H11+ 1 143.0855 -9.43
  143.1248 C7[13]CH16NO+ 1 143.1265 -12.5
  144.087 C10[13]CH11+ 1 144.0894 -16.9
  145.0635 C10H9O+ 1 145.0648 -9.17
  145.0993 C11H13+ 1 145.1012 -12.68
  153.0682 C12H9+ 1 153.0699 -10.9
  154.0759 C12H10+ 1 154.0777 -11.47
  155.0586 C7H9NO3+ 1 155.0577 5.81
  155.0836 C12H11+ 1 155.0855 -12.46
  156.0613 C6[13]CH9NO3+ 1 156.0616 -1.92
  156.0923 C12H12+ 1 156.0934 -6.96
  157.0637 C11H9O+ 1 157.0648 -6.68
  158.0674 C10[13]CH9O+ 1 158.0687 -8.31
  165.0688 C13H9+ 1 165.0699 -6.38
  166.076 C13H10+ 1 166.0777 -10.16
  167.0814 C13H11+ 1 167.0855 -24.76
  169.1003 C13H13+ 1 169.1012 -5.11
  171.079 C12H11O+ 1 171.0804 -8.62
  171.1157 C13H15+ 1 171.1168 -6.6
  172.1186 C12[13]CH15+ 1 172.1207 -12.21
  173.0583 C11H9O2+ 1 173.0597 -8.33
  178.0757 C14H10+ 1 178.0777 -11.13
  179.0836 C14H11+ 1 179.0855 -10.64
  181.0991 C14H13+ 1 181.1012 -11.64
  183.0661 C12H9NO+ 1 183.0679 -9.91
  183.1035 C13H13N+ 2 183.1043 -4.33
  184.1089 C10H16O3+ 2 184.1094 -2.96
  185.0582 C12H9O2+ 1 185.0597 -8.12
  189.1262 C13H17O+ 1 189.1274 -6.08
  190.1309 C12[13]CH17O+ 1 190.1313 -2.12
  191.0858 C15H11+ 1 191.0855 1.43
  199.1103 C14H15O+ 1 199.1117 -7.16
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  115.0537 3768 35
  116.0563 596 5
  117.0687 3816 36
  118.0736 616 5
  121.064 2100 20
  122.096 1288 12
  124.1119 1008 9
  126.0446 668 6
  127.0525 2040 19
  128.0607 20568 196
  129.0687 51240 488
  130.0724 6268 59
  131.0482 732 6
  131.0841 1080 10
  133.0276 2248 21
  133.0629 656 6
  135.043 572 5
  139.0521 812 7
  141.0686 5140 48
  142.1215 104812 999
  143.0842 11736 111
  143.1248 10444 99
  144.087 1844 17
  145.0635 3520 33
  145.0993 668 6
  153.0682 1216 11
  154.0759 936 8
  155.0586 4752 45
  155.0836 1864 17
  156.0613 660 6
  156.0923 1004 9
  157.0637 7028 66
  158.0674 916 8
  165.0688 3176 30
  166.076 4084 38
  167.0814 1020 9
  169.1003 944 8
  171.079 764 7
  171.1157 13428 127
  172.1186 1732 16
  173.0583 2360 22
  178.0757 1072 10
  179.0836 1788 17
  181.0991 1740 16
  183.0661 864 8
  183.1035 848 8
  184.1089 1376 13
  185.0582 640 6
  189.1262 7860 74
  190.1309 1220 11
  191.0858 576 5
  199.1103 2612 24
//