ACCESSION: MSBNK-Eawag-EQ311303
RECORD_TITLE: Furalaxyl; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0002-9000000000-b966fa0e484b461b7ad2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0127 C4H3O2+ 1 83.0128 -0.43
  95.0128 C5H3O2+ 1 95.0128 0.26
  146.0964 C10H12N+ 1 146.0964 -0.11
  198.0914 C13H12NO+ 1 198.0913 0.45
  215.0943 C13H13NO2+ 1 215.0941 1.25
  242.1177 C15H16NO2+ 1 242.1176 0.47
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  83.0127 1567619.6 1
  95.0128 1255549593.3 999
  146.0964 4861448.7 3
  198.0914 1574337.1 1
  215.0943 1874099.3 1
  242.1177 115435281.6 91
//