ACCESSION: MSBNK-Eawag-EQ306802
RECORD_TITLE: Buflomedil; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-000l-0690000000-ac374322a53c99e8e8de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0333 C4H5O+ 1 69.0335 -2.91
  70.065 C4H8N+ 1 70.0651 -1.51
  71.049 C4H7O+ 1 71.0491 -1.57
  72.0806 C4H10N+ 1 72.0808 -2.16
  98.0599 C5H8NO+ 1 98.06 -1.02
  140.1069 C8H14NO+ 1 140.107 -0.93
  177.0907 C11H13O2+ 1 177.091 -1.84
  181.0857 C10H13O3+ 1 181.0859 -1.44
  195.0651 C10H11O4+ 1 195.0652 -0.44
  195.1014 C11H15O3+ 1 195.1016 -0.67
  209.117 C12H17O3+ 1 209.1172 -1.2
  221.1173 C13H17O3+ 1 221.1172 0.27
  222.0881 C12H14O4+ 1 222.0887 -2.34
  237.1119 C13H17O4+ 1 237.1121 -0.87
  290.1747 C17H24NO3+ 1 290.1751 -1.38
  308.1853 C17H26NO4+ 1 308.1856 -0.96
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  69.0333 2928633.5 4
  70.065 13703332.1 21
  71.049 4767618.8 7
  72.0806 2927056.4 4
  98.0599 20956086.5 33
  140.1069 440782485.6 702
  177.0907 3603532.9 5
  181.0857 5247941 8
  195.0651 21349139.4 34
  195.1014 3307178 5
  209.117 1437900.5 2
  221.1173 4120573 6
  222.0881 1603871.1 2
  237.1119 626598693.3 999
  290.1747 14502278.7 23
  308.1853 53741279 85
//