MassBank Record: UPA00001



 FLAVOXATE; ESI-QTOF; MS2; CE 23 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UPA00001
RECORD_TITLE: FLAVOXATE; ESI-QTOF; MS2; CE 23 eV; [M+H]+
DATE: 2016.01.19 (2015.06.23)
AUTHORS: , K. Wilkinson, S. Miranda
LICENSE: CC BY
COPYRIGHT: UPAO
COMMENT: This spectrum was obtained at The Multidisciplinary Research Laboratory at Antenor Orrego Private University, Trujillo, La Libertad, Peru.The sample was obtained from a pharmacy. The sample was dissolved in 1:1 acetonitrile:water and infused at a rate of 10 uL/min.
COMMENT: Contact us: http://www.upao.edu.pe/labinm/

CH$NAME: FLAVOXATE CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C24H25NO4 CH$EXACT_MASS: 391.17836 CH$SMILES: C(C4)CCN(C4)CCOC(=O)c(c3)c(O1)c(cc3)C(=O)C(C)=C(c(c2)cccc2)1 CH$IUPAC: InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3 CH$LINK: CAS 15301-69-6 CH$LINK: CHEBI 5088 CH$LINK: CHEMSPIDER 3237 CH$LINK: INCHIKEY SPIUTQOUKAMGCX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3023053 CH$LINK: PUBCHEM CID:3354
AC$INSTRUMENT: Xevo G2 XS QTOF waters AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 23 eV AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600 L/h AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 300 C AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 392.18563 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK centroid MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5
PK$SPLASH: splash10-03di-0958000000-36f8ecae0c5b45da3a93 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 105.0704 C8H9+ 1 105.0704 0.24 112.1128 C7H14N+ 1 112.1126 -1.57 119.0860 C9H11+ 1 119.0861 0.63 147.0082 C8H3O3+ 1 147.0082 0.13 199.1345 C11H19O3+ 1 199.1334 -5.43 263.0709 C17H11O3+ 1 263.0708 -0.31 272.1635 C17H22NO2+ 1 272.1651 5.71 295.1947 C20H25NO+ 1 295.1936 -3.68 307.0971 C19H15O4+ 1 307.0970 -0.22 310.1708 C24H22+ 1 310.1722 4.35 392.1862 C24H26NO4+ 1 392.1862 -0.04 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 105.0704 338200 14 112.1128 23870000 999 119.0860 118500 5 131.0021 378500 16 139.0336 258400 11 147.0082 1529000 64 191.0311 107900 5 198.1268 120200 5 199.1345 265600 11 203.0231 139600 6 236.1349 133000 6 250.1505 376400 16 258.1478 278600 12 263.0709 14100000 590 272.1635 643600 27 272.6651 112700 5 295.1947 281100 12 307.0971 14130000 591 310.1708 139300 6 323.2260 1326000 55 324.2293 135500 6 341.2370 153000 6 341.3050 274800 12 392.1862 9717000 407 392.2480 125800 5 392.2755 107100 4 //

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