MassBank Record: MSBNK-Eawag-EQ311302
ACCESSION: MSBNK-Eawag-EQ311302
RECORD_TITLE: Furalaxyl; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.0 min
AC$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$SPLASH: splash10-0007-4090000000-dfb759aab484cfc6c1f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0128 C5H3O2+ 1 95.0128 0.26
146.0967 C10H12N+ 1 146.0964 2.08
198.0919 C13H12NO+ 1 198.0913 2.67
206.1175 C12H16NO2+ 1 206.1176 -0.46
215.0943 C13H13NO2+ 1 215.0941 0.93
242.1177 C15H16NO2+ 1 242.1176 0.47
270.1126 C16H16NO3+ 1 270.1125 0.52
302.1391 C17H20NO4+ 1 302.1387 1.31
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
95.0128 520557888.4 549
146.0967 2370518.5 2
198.0919 2157624.1 2
206.1175 2978020.6 3
215.0943 2855318.9 3
242.1177 946895815.7 999
270.1126 46882008.4 49
302.1391 1844409.7 1
//