ACCESSION: MSBNK-Eawag-EQ311301
RECORD_TITLE: Furalaxyl; 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 3113

CH$NAME: Furalaxyl
CH$NAME: 2-(N-[2-furanyl(oxo)methyl]-2,6-dimethylanilino)propanoic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉NO₄
CH$EXACT_MASS: 301.13141
CH$SMILES: O=C(N(c1c(cccc1C)C)C(C(=O)OC)C)c2occc2
CH$IUPAC: InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3
CH$LINK: CAS 57646-30-7
CH$LINK: KEGG C10941
CH$LINK: PUBCHEM CID:42504
CH$LINK: INCHIKEY CIEXPHRYOLIQQD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 38763
CH$LINK: COMPTOX DTXSID4047543

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 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 302.1391
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1387
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$SPLASH: splash10-00dl-0091000000-93ff7b61f6a63817dfd8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0129 C5H3O2+ 1 95.0128 1.1
  206.1177 C12H16NO2+ 1 206.1176 0.75
  242.1177 C15H16NO2+ 1 242.1176 0.52
  270.1126 C16H16NO3+ 1 270.1125 0.48
  302.1387 C17H20NO4+ 1 302.1387 0.18
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  95.0129 50708700.5 80
  206.1177 1707810.9 2
  242.1177 603930505.8 963
  270.1126 626086815 999
  302.1387 177117382.8 282
//