ACCESSION: MSBNK-Eawag-EQ302503
RECORD_TITLE: Oxybutynin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3025
CH$NAME: Oxybutynin
CH$NAME: 2-cyclohexyl-2-hydroxy-2-phenyl-acetic acid 4-(diethylamino)but-2-ynyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H31NO3
CH$EXACT_MASS: 357.23039
CH$SMILES: CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
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
C07360
CH$LINK: PUBCHEM
CID:4634
CH$LINK: INCHIKEY
XIQVNETUBQGFHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4473
CH$LINK: COMPTOX
DTXSID0023406
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 358.2382
MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0597-9700000000-d3a66f5713202ca9c1a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.24
53.0387 C4H5+ 1 53.0386 3.08
54.034 C3H4N+ 1 54.0338 2.67
55.0544 C4H7+ 1 55.0542 2.79
56.0496 C3H6N+ 1 56.0495 2.75
58.0652 C3H8N+ 1 58.0651 1.97
59.0492 C3H7O+ 1 59.0491 1.16
63.0078 CH3O3+ 1 63.0077 2.06
65.0387 C5H5+ 1 65.0386 1.44
67.0418 C4H5N+ 1 67.0417 2.83
67.0543 C5H7+ 1 67.0542 1.09
68.0495 C4H6N+ 1 68.0495 0.95
69.0335 C4H5O+ 1 69.0335 0.71
69.07 C5H9+ 1 69.0699 1.06
70.0652 C4H8N+ 1 70.0651 0.49
71.0492 C4H7O+ 1 71.0491 0.69
72.0808 C4H10N+ 1 72.0808 0.61
73.0886 C4H11N+ 1 73.0886 0.26
74.0965 C4H12N+ 1 74.0964 1.14
77.0386 C6H5+ 1 77.0386 -0.09
79.0543 C6H7+ 1 79.0542 1.18
80.0495 C5H6N+ 1 80.0495 0.93
81.0574 C5H7N+ 1 81.0573 1.23
81.07 C6H9+ 1 81.0699 1.03
82.0652 C5H8N+ 1 82.0651 0.91
83.073 C5H9N+ 1 83.073 1.2
83.0856 C6H11+ 1 83.0855 1.24
84.0809 C5H10N+ 1 84.0808 1.12
86.0965 C5H12N+ 1 86.0964 0.98
91.0543 C7H7+ 1 91.0542 0.7
93.0572 C6H7N+ 1 93.0573 -0.54
93.07 C7H9+ 1 93.0699 1.43
94.0652 C6H8N+ 1 94.0651 0.9
95.0492 C6H7O+ 1 95.0491 1.04
95.073 C6H9N+ 1 95.073 1.04
95.0857 C7H11+ 1 95.0855 1.72
96.0809 C6H10N+ 1 96.0808 0.88
97.0285 C5H5O2+ 1 97.0284 1.07
98.0965 C6H12N+ 1 98.0964 0.76
99.0805 C6H11O+ 1 99.0804 0.89
103.0544 C8H7+ 1 103.0542 1.78
105.0336 C7H5O+ 1 105.0335 1.23
107.0493 C7H7O+ 1 107.0491 1.2
108.0809 C7H10N+ 1 108.0808 0.96
109.0649 C7H9O+ 1 109.0648 0.81
109.0887 C7H11N+ 1 109.0886 0.91
110.0965 C7H12N+ 1 110.0964 0.22
111.0804 C7H11O+ 1 111.0804 -0.19
113.0232 C5H5O3+ 1 113.0233 -0.8
114.0916 C6H12NO+ 1 114.0913 2.45
115.0543 C9H7+ 1 115.0542 0.64
117.0699 C9H9+ 1 117.0699 0.11
119.0604 C7H7N2+ 1 119.0604 0.21
121.0649 C8H9O+ 1 121.0648 1.06
122.0965 C8H12N+ 1 122.0964 0.61
124.1122 C8H14N+ 1 124.1121 1.08
125.12 C8H15N+ 1 125.1199 1.03
128.0622 C10H8+ 1 128.0621 1.08
129.07 C10H9+ 1 129.0699 0.88
131.0857 C10H11+ 1 131.0855 1.25
141.07 C11H9+ 1 141.0699 1.16
142.1229 C8H16NO+ 1 142.1226 1.61
143.0856 C11H11+ 1 143.0855 0.86
145.0651 C10H9O+ 1 145.0648 2.06
155.0487 C11H7O+ 1 155.0491 -2.65
155.0855 C12H11+ 1 155.0855 -0.5
157.0651 C11H9O+ 1 157.0648 2.03
165.0704 C13H9+ 1 165.0699 3.47
166.0779 C13H10+ 1 166.0777 1.19
169.1015 C13H13+ 1 169.1012 1.97
171.117 C13H15+ 1 171.1168 1.07
173.06 C11H9O2+ 1 173.0597 1.87
181.1014 C14H13+ 1 181.1012 1.12
183.1039 C13H13N+ 1 183.1043 -1.75
185.0604 C12H9O2+ 1 185.0597 3.8
187.0759 C12H11O2+ 1 187.0754 2.69
189.1276 C13H17O+ 1 189.1274 0.94
199.1119 C14H15O+ 1 199.1117 0.7
203.0706 C12H11O3+ 1 203.0703 1.47
267.1389 C18H19O2+ 1 267.138 3.68
340.2285 C22H30NO2+ 1 340.2271 4.22
358.2382 C22H32NO3+ 1 358.2377 1.42
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
51.023 347645.4 2
53.0387 561365.5 3
54.034 14602728 94
55.0544 672442.1 4
56.0496 1294165.8 8
58.0652 42654797.3 275
59.0492 414709.4 2
63.0078 704459.3 4
65.0387 1806277.7 11
67.0418 507519.6 3
67.0543 6950954.7 44
68.0495 33132925.1 214
69.0335 32687759.8 211
69.07 6501270.6 42
70.0652 6469432.3 41
71.0492 533145.2 3
72.0808 120326612.3 777
73.0886 4176112.1 26
74.0965 2001591 12
77.0386 1836080.3 11
79.0543 27323668.3 176
80.0495 7998362.7 51
81.0574 9739192.3 62
81.07 14262668.6 92
82.0652 29152829.9 188
83.073 1548148.3 10
83.0856 9527871.2 61
84.0809 6056973.2 39
86.0965 6316975.2 40
91.0543 22298124.5 144
93.0572 292262 1
93.07 2070597.7 13
94.0652 33968689.3 219
95.0492 5268128.4 34
95.073 10149459.2 65
95.0857 1934704.1 12
96.0809 35276887.1 227
97.0285 78495999.9 507
98.0965 1340497.3 8
99.0805 819500.2 5
103.0544 612240.1 3
105.0336 89872943 580
107.0493 39989957.3 258
108.0809 15355556.4 99
109.0649 1369150 8
109.0887 12861244.5 83
110.0965 317980.2 2
111.0804 578932 3
113.0232 2431936.3 15
114.0916 540635.3 3
115.0543 1158908.5 7
117.0699 2059358.5 13
119.0604 488370.9 3
121.0649 1838694.1 11
122.0965 8207589.1 53
124.1122 35817662.1 231
125.12 4230966.4 27
128.0622 2053262.7 13
129.07 25601195.3 165
131.0857 491757.9 3
141.07 1614389.2 10
142.1229 154575901.5 999
143.0856 4600088 29
145.0651 616814.3 3
155.0487 378658.4 2
155.0855 531782.5 3
157.0651 3274303.7 21
165.0704 442523.7 2
166.0779 366485.4 2
169.1015 771806.1 4
171.117 20694677.7 133
173.06 2985572.5 19
181.1014 2681017.4 17
183.1039 425841.2 2
185.0604 1500056.7 9
187.0759 1378608.7 8
189.1276 29638068.1 191
199.1119 10488850.1 67
203.0706 595031.4 3
267.1389 543683.2 3
340.2285 2156438.6 13
358.2382 6892031.3 44
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