ACCESSION: MSBNK-LCSB-LU128105
RECORD_TITLE: Furalaxyl; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1281
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8851
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8850
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Furalaxyl
CH$NAME: methyl 2-[N-(furan-2-carbonyl)-2,6-dimethylanilino]propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉NO₄
CH$EXACT_MASS: 301.1314
CH$SMILES: COC(=O)C(C)N(C(=O)C1=CC=CO1)C1=C(C)C=CC=C1C
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 66063-54-5
CH$LINK: CHEBI 82787
CH$LINK: KEGG C10941
CH$LINK: PUBCHEM CID:42504
CH$LINK: INCHIKEY CIEXPHRYOLIQQD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 38763

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.020 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27583981.75
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 2.99.2

PK$SPLASH: splash10-0002-9000000000-3b0c03d862ff8cc46c0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.13
  83.0128 C4H3O2+ 1 83.0128 0.04
  95.0127 C5H3O2+ 1 95.0128 -0.36
  105.0697 C8H9+ 1 105.0699 -1.91
  120.0809 C8H10N+ 1 120.0808 0.96
  131.073 C9H9N+ 1 131.073 0.51
  132.0806 C9H10N+ 1 132.0808 -1.21
  148.0755 C9H10NO+ 1 148.0757 -1.34
  148.1121 C10H14N+ 1 148.1121 0.05
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  53.0022 50029.2 3
  83.0128 181362.3 11
  95.0127 15968880 999
  105.0697 40013 2
  120.0809 19752.8 1
  131.073 17469.5 1
  132.0806 25802.2 1
  148.0755 50568.7 3
  148.1121 16837.8 1
//