ACCESSION: MSBNK-UPAO-UPA00001
RECORD_TITLE: FLAVOXATE; ESI-QTOF; MS2; CE 23 eV; [M+H]+
DATE: 2016.01.19 (Created 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
//