ACCESSION: MSBNK-Eawag-EQ306801
RECORD_TITLE: Buflomedil; LC-ESI-QFT; MS2; CE: 15; 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 3068

CH$NAME: Buflomedil
CH$NAME: 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₅NO₄
CH$EXACT_MASS: 307.17836
CH$SMILES: O=C(c1c(OC)cc(OC)cc1OC)CCCN2CCCC2
CH$IUPAC: InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3
CH$LINK: CAS 55837-25-7
CH$LINK: KEGG D07176
CH$LINK: PUBCHEM CID:2467
CH$LINK: INCHIKEY OWYLAEYXIQKAOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2373
CH$LINK: COMPTOX DTXSID5022697

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 4.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 308.1855
MS$FOCUSED_ION: PRECURSOR_M/Z 308.1856
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$SPLASH: splash10-0a4i-0319000000-fae1bc18cd507096cb08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.0599 C5H8NO+ 1 98.06 -1.43
  140.1068 C8H14NO+ 1 140.107 -1.07
  195.0647 C10H11O4+ 1 195.0652 -2.69
  237.1119 C13H17O4+ 1 237.1121 -0.87
  290.1749 C17H24NO3+ 1 290.1751 -0.65
  308.1853 C17H26NO4+ 1 308.1856 -1.09
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  98.0599 1422920.2 2
  140.1068 219171862.2 332
  195.0647 3212757.1 4
  237.1119 136498749.8 207
  290.1749 4019416.4 6
  308.1853 658051371.4 999
//