ACCESSION: MSBNK-CASMI_2016-SM849703
RECORD_TITLE: Oxybutynin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8497
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$EXACT_MASS: 357.23039
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.182 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 358.2373
MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4i-8609000000-b2a50c9ada94fb87686a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 3.98
54.034 C3H4N+ 1 54.0338 4.02
55.0544 C4H7+ 1 55.0542 3.88
56.0497 C3H6N+ 1 56.0495 3.73
58.0653 C3H8N+ 1 58.0651 3.09
65.0387 C5H5+ 1 65.0386 2.15
67.0417 C4H5N+ 1 67.0417 0.54
67.0543 C5H7+ 1 67.0542 1.41
68.0496 C4H6N+ 1 68.0495 1.38
69.0336 C4H5O+ 1 69.0335 1.18
69.07 C5H9+ 1 69.0699 1.06
70.0652 C4H8N+ 1 70.0651 1.71
71.0492 C4H7O+ 1 71.0491 0.88
72.0808 C4H10N+ 1 72.0808 0.97
73.0887 C4H11N+ 1 73.0886 1.05
74.0965 C4H12N+ 1 74.0964 1.64
77.0386 C6H5+ 1 77.0386 0.72
79.0543 C6H7+ 1 79.0542 0.53
80.0495 C5H6N+ 1 80.0495 0.1
81.0574 C5H7N+ 1 81.0573 0.69
81.0699 C6H9+ 1 81.0699 0.37
82.0652 C5H8N+ 1 82.0651 0.33
83.0729 C5H9N+ 1 83.073 -0.28
83.0856 C6H11+ 1 83.0855 0.52
84.0808 C5H10N+ 1 84.0808 0.4
86.0964 C5H12N+ 1 86.0964 0.21
91.0542 C7H7+ 1 91.0542 0.16
93.0699 C7H9+ 1 93.0699 -0.28
94.0651 C6H8N+ 1 94.0651 0.06
95.0491 C6H7O+ 1 95.0491 -0.37
95.073 C6H9N+ 1 95.073 0.38
95.0855 C7H11+ 1 95.0855 0.11
96.0808 C6H10N+ 1 96.0808 0.22
97.0284 C5H5O2+ 1 97.0284 0.19
98.0965 C6H12N+ 1 98.0964 0.75
99.0804 C6H11O+ 1 99.0804 -0.29
105.0335 C7H5O+ 1 105.0335 0.12
107.0492 C7H7O+ 1 107.0491 0.13
107.0856 C8H11+ 1 107.0855 0.41
108.0808 C7H10N+ 1 108.0808 0.37
109.0648 C7H9O+ 1 109.0648 0.35
109.0886 C7H11N+ 1 109.0886 0.37
113.0232 C5H5O3+ 1 113.0233 -1.45
115.0544 C9H7+ 1 115.0542 1.13
117.0699 C9H9+ 1 117.0699 0.47
122.0923 C3H12N3O2+ 1 122.0924 -0.59
122.0965 C8H12N+ 1 122.0964 0.2
124.1121 C8H14N+ 1 124.1121 0.21
125.12 C8H15N+ 1 125.1199 1.01
128.062 C10H8+ 1 128.0621 -0.78
129.0699 C10H9+ 1 129.0699 0.28
141.0697 C11H9+ 1 141.0699 -1.02
142.1227 C8H16NO+ 1 142.1226 0.22
143.0855 C11H11+ 1 143.0855 -0.26
157.0647 C11H9O+ 1 157.0648 -0.31
166.0778 C13H10+ 1 166.0777 0.85
171.1168 C13H15+ 1 171.1168 0.04
173.0598 C11H9O2+ 1 173.0597 0.27
181.101 C14H13+ 1 181.1012 -0.95
183.1042 C13H13N+ 1 183.1043 -0.3
185.0596 C12H9O2+ 1 185.0597 -0.68
187.0752 C12H11O2+ 1 187.0754 -1.04
189.1274 C13H17O+ 1 189.1274 0.1
199.1119 C14H15O+ 1 199.1117 0.74
203.0704 C12H11O3+ 1 203.0703 0.68
229.1099 C14H15NO2+ 1 229.1097 0.88
258.149 C16H20NO2+ 1 258.1489 0.58
267.1381 C18H19O2+ 1 267.138 0.56
340.2275 C22H30NO2+ 1 340.2271 1.06
358.2378 C22H32NO3+ 1 358.2377 0.22
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
53.0388 1568742.2 5
54.034 19224644 68
55.0544 4676170.5 16
56.0497 3433451.2 12
58.0653 16922704 60
65.0387 289339.5 1
67.0417 320213.8 1
67.0543 3160342.8 11
68.0496 13598783 48
69.0336 11470918 41
69.07 2216998.8 7
70.0652 3942275.2 14
71.0492 301432.2 1
72.0808 50765156 182
73.0887 1561048.6 5
74.0965 629217.7 2
77.0386 808345.6 2
79.0543 12952892 46
80.0495 3341243.5 11
81.0574 3359800 12
81.0699 4744009.5 17
82.0652 17519462 62
83.0729 304914.1 1
83.0856 3712570 13
84.0808 3454121.2 12
86.0964 2804421.2 10
91.0542 8218152 29
93.0699 620101.5 2
94.0651 12669389 45
95.0491 1533757.9 5
95.073 4442941.5 15
95.0855 795381.3 2
96.0808 15886643 56
97.0284 27388308 98
98.0965 317949.5 1
99.0804 293887.8 1
105.0335 35204748 126
107.0492 14704933 52
107.0856 1259061.9 4
108.0808 4527219.5 16
109.0648 371052.7 1
109.0886 5477932.5 19
113.0232 904948.1 3
115.0544 328375.4 1
117.0699 1293132 4
122.0923 306218.7 1
122.0965 5670264.5 20
124.1121 37081540 132
125.12 1561926 5
128.062 836079.2 2
129.0699 8292999.5 29
141.0697 1070887.8 3
142.1227 56718780 203
143.0855 1774188.2 6
157.0647 1201677.2 4
166.0778 282706.5 1
171.1168 7972636.5 28
173.0598 1289492.1 4
181.101 694947.8 2
183.1042 380246.1 1
185.0596 1141006.9 4
187.0752 1151723 4
189.1274 10278450 36
199.1119 3982772.8 14
203.0704 800119.9 2
229.1099 639401 2
258.149 2335026 8
267.1381 1062373.4 3
340.2275 9639762 34
358.2378 278607392 999
//
