MassBank Record: SM849703



 Oxybutynin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 4473
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //