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
//