ACCESSION: MSBNK-LCSB-LU107702
RECORD_TITLE: 5,7-Dimethoxy-2H-chromen-2-one; LC-ESI-QFT; MS2; CE: 30; 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 1077
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8420
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8415
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 5,7-Dimethoxy-2H-chromen-2-one
CH$NAME: 5,7-dimethoxychromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₀O₄
CH$EXACT_MASS: 206.0579
CH$SMILES: COC1=CC2=C(C=CC(=O)O2)C(OC)=C1
CH$IUPAC: InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3
CH$LINK: CAS 487-06-9
CH$LINK: CHEBI 113528
CH$LINK: PUBCHEM CID:2775
CH$LINK: INCHIKEY NXJCRELRQHZBQA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2673

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 15.951 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 207.0652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14016975.875
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$SPLASH: splash10-0a4i-0090000000-a25e6071846ea3ec20ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0647 C8H9O+ 1 121.0648 -0.48
  148.0518 C9H8O2+ 1 148.0519 -0.6
  151.0754 C9H11O2+ 1 151.0754 0.27
  163.0754 C10H11O2+ 1 163.0754 0.13
  164.047 C9H8O3+ 1 164.0468 1.13
  179.0703 C10H11O3+ 1 179.0703 0.15
  192.0418 C10H8O4+ 1 192.0417 0.26
  207.0651 C11H11O4+ 1 207.0652 -0.27
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  121.0647 17571.6 1
  148.0518 34658.9 2
  151.0754 147200.2 11
  163.0754 317453.6 23
  164.047 31578.3 2
  179.0703 66531.4 4
  192.0418 239770 18
  207.0651 13294249 999
//