ACCESSION: MSBNK-Eawag-EQ302504
RECORD_TITLE: Oxybutynin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-0abc-9500000000-71ea5dc94f4b2826c6ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 2.62
53.0388 C4H5+ 1 53.0386 3.46
54.034 C3H4N+ 1 54.0338 2.86
55.0544 C4H7+ 1 55.0542 2.79
56.0496 C3H6N+ 1 56.0495 2.93
58.0652 C3H8N+ 1 58.0651 1.62
59.0492 C3H7O+ 1 59.0491 1.67
63.0078 CH3O3+ 1 63.0077 1.74
65.0387 C5H5+ 1 65.0386 1.9
67.0417 C4H5N+ 1 67.0417 1.04
67.0543 C5H7+ 1 67.0542 1.09
68.0495 C4H6N+ 1 68.0495 0.95
69.0335 C4H5O+ 1 69.0335 0.71
69.0699 C5H9+ 1 69.0699 0.63
70.0651 C4H8N+ 1 70.0651 0.06
71.0492 C4H7O+ 1 71.0491 0.69
72.0808 C4H10N+ 1 72.0808 0.48
73.0886 C4H11N+ 1 73.0886 0.26
74.0965 C4H12N+ 1 74.0964 0.33
77.0386 C6H5+ 1 77.0386 -0.09
79.0543 C6H7+ 1 79.0542 0.93
80.0496 C5H6N+ 1 80.0495 1.05
81.0574 C5H7N+ 1 81.0573 1.1
81.07 C6H9+ 1 81.0699 1.15
82.0652 C5H8N+ 1 82.0651 0.91
83.0731 C5H9N+ 1 83.073 1.68
83.0856 C6H11+ 1 83.0855 0.88
84.0809 C5H10N+ 1 84.0808 1.24
86.0965 C5H12N+ 1 86.0964 0.63
91.0543 C7H7+ 1 91.0542 0.59
93.0573 C6H7N+ 1 93.0573 -0.11
93.07 C7H9+ 1 93.0699 1.32
94.0652 C6H8N+ 1 94.0651 0.79
95.0492 C6H7O+ 1 95.0491 0.83
95.073 C6H9N+ 1 95.073 0.94
95.0856 C7H11+ 1 95.0855 0.66
96.0809 C6H10N+ 1 96.0808 0.98
97.0285 C5H5O2+ 1 97.0284 0.97
98.0964 C6H12N+ 1 98.0964 -0.06
99.0805 C6H11O+ 1 99.0804 0.59
103.0543 C8H7+ 1 103.0542 1.2
105.0336 C7H5O+ 1 105.0335 1.23
107.0493 C7H7O+ 1 107.0491 1.11
108.0809 C7H10N+ 1 108.0808 1.24
109.0888 C7H11N+ 1 109.0886 1.37
110.0964 C7H12N+ 1 110.0964 -0.6
111.0806 C7H11O+ 1 111.0804 1.16
113.0233 C5H5O3+ 1 113.0233 0.17
114.0913 C6H12NO+ 1 114.0913 -0.09
115.0542 C9H7+ 1 115.0542 -0.41
117.0699 C9H9+ 1 117.0699 -0.06
121.0649 C8H9O+ 1 121.0648 0.98
122.0965 C8H12N+ 1 122.0964 0.69
124.1123 C8H14N+ 1 124.1121 1.48
125.1201 C8H15N+ 1 125.1199 1.35
128.0621 C10H8+ 1 128.0621 0.46
129.07 C10H9+ 1 129.0699 0.96
131.0857 C10H11+ 1 131.0855 1.02
141.0699 C11H9+ 1 141.0699 0.38
142.1229 C8H16NO+ 1 142.1226 1.54
143.0858 C11H11+ 1 143.0855 1.77
145.0651 C10H9O+ 1 145.0648 1.85
155.0491 C11H7O+ 1 155.0491 -0.33
155.0607 C10H7N2+ 1 155.0604 2.03
155.0861 C12H11+ 1 155.0855 3.76
157.065 C11H9O+ 1 157.0648 1.01
165.0699 C13H9+ 1 165.0699 0.14
166.0773 C13H10+ 1 166.0777 -2.12
169.1012 C13H13+ 1 169.1012 0.43
171.1169 C13H15+ 1 171.1168 0.54
173.06 C11H9O2+ 1 173.0597 1.64
181.101 C14H13+ 1 181.1012 -0.98
183.1045 C13H13N+ 1 183.1043 1.2
185.0597 C12H9O2+ 1 185.0597 -0.25
189.1276 C13H17O+ 1 189.1274 1.1
199.1119 C14H15O+ 1 199.1117 0.95
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
51.0231 399058.3 2
53.0388 632753.9 3
54.034 16125469.2 100
55.0544 1292870.6 8
56.0496 1344756.6 8
58.0652 58289165.9 364
59.0492 780932.7 4
63.0078 1946415.2 12
65.0387 706235.2 4
67.0417 1320579.4 8
67.0543 8850692.5 55
68.0495 31150242.1 194
69.0335 31480504.2 196
69.0699 5058117.9 31
70.0651 3980559.7 24
71.0492 1339772.1 8
72.0808 159701352.7 999
73.0886 3408522.7 21
74.0965 2920258.1 18
77.0386 1973280.3 12
79.0543 33974261.6 212
80.0496 10273357.5 64
81.0574 11280340.7 70
81.07 8960074.1 56
82.0652 14212366.4 88
83.0731 470223 2
83.0856 7847465.9 49
84.0809 3222096.7 20
86.0965 5481968.8 34
91.0543 34967475 218
93.0573 395870.9 2
93.07 2439317.4 15
94.0652 31663001.6 198
95.0492 11399399.7 71
95.073 5796872 36
95.0856 794430.6 4
96.0809 16583419 103
97.0285 44948340.6 281
98.0964 576296.8 3
99.0805 566445.3 3
103.0543 691042.6 4
105.0336 87589473.5 547
107.0493 56181286.8 351
108.0809 13129921.6 82
109.0888 6420340.6 40
110.0964 410981.2 2
111.0806 398605 2
113.0233 653153.5 4
114.0913 431728.9 2
115.0542 1761570.9 11
117.0699 4555704.4 28
121.0649 2311349.2 14
122.0965 4139078.7 25
124.1123 5185553 32
125.1201 344745.7 2
128.0621 2134181.3 13
129.07 23421226.3 146
131.0857 387356 2
141.0699 1837546.3 11
142.1229 114902297.8 718
143.0858 5742970.5 35
145.0651 428293.3 2
155.0491 424002.9 2
155.0607 474227.3 2
155.0861 637182.2 3
157.065 4377426.9 27
165.0699 409987.9 2
166.0773 585041.8 3
169.1012 405007.4 2
171.1169 10917452.7 68
173.06 1517435.2 9
181.101 1389376.4 8
183.1045 491223 3
185.0597 705506.7 4
189.1276 13444693.1 84
199.1119 4841345.8 30
//