ACCESSION: MSBNK-LCSB-LU107703
RECORD_TITLE: 5,7-Dimethoxy-2H-chromen-2-one; LC-ESI-QFT; MS2; CE: 45; 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 8402
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8400
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 13989878.75
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$SPLASH: splash10-0a4i-0890000000-072077f9a78a4db44f07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.39
  55.0179 C3H3O+ 1 55.0178 0.82
  68.9972 C3HO2+ 1 68.9971 1.13
  79.0542 C6H7+ 1 79.0542 -0.66
  81.0335 C5H5O+ 1 81.0335 0.04
  83.0127 C4H3O2+ 1 83.0128 -0.58
  85.0284 C4H5O2+ 1 85.0284 -0.3
  91.0542 C7H7+ 1 91.0542 -0.37
  93.0699 C7H9+ 1 93.0699 -0.24
  95.0491 C6H7O+ 1 95.0491 -0.34
  103.0542 C8H7+ 1 103.0542 -0.39
  105.0335 C7H5O+ 1 105.0335 0.35
  105.0699 C8H9+ 1 105.0699 0.13
  107.049 C7H7O+ 1 107.0491 -1.07
  108.0568 C7H8O+ 1 108.057 -1.87
  109.0648 C7H9O+ 1 109.0648 0.07
  118.0413 C8H6O+ 1 118.0413 0.05
  119.0491 C8H7O+ 1 119.0491 -0.36
  120.057 C8H8O+ 1 120.057 0.24
  121.0647 C8H9O+ 1 121.0648 -0.48
  123.0804 C8H11O+ 1 123.0804 -0.67
  131.0491 C9H7O+ 1 131.0491 -0.23
  132.057 C9H8O+ 1 132.057 0.02
  133.0284 C8H5O2+ 1 133.0284 -0.12
  133.0647 C9H9O+ 1 133.0648 -0.53
  135.0439 C8H7O2+ 1 135.0441 -1.1
  135.0803 C9H11O+ 1 135.0804 -0.94
  136.052 C8H8O2+ 1 136.0519 0.61
  137.0599 C8H9O2+ 1 137.0597 1.63
  139.0753 C8H11O2+ 1 139.0754 -0.45
  147.0439 C9H7O2+ 1 147.0441 -1.35
  148.0518 C9H8O2+ 1 148.0519 -0.5
  149.0231 C8H5O3+ 1 149.0233 -1.24
  149.0599 C9H9O2+ 1 149.0597 1.47
  151.0753 C9H11O2+ 1 151.0754 -0.44
  153.0546 C8H9O3+ 1 153.0546 -0.24
  162.0311 C9H6O3+ 1 162.0311 -0.49
  163.0391 C9H7O3+ 1 163.039 0.75
  163.0753 C10H11O2+ 1 163.0754 -0.52
  164.0467 C9H8O3+ 1 164.0468 -0.64
  175.0388 C10H7O3+ 1 175.039 -0.7
  179.0702 C10H11O3+ 1 179.0703 -0.28
  191.034 C10H7O4+ 1 191.0339 0.8
  192.0416 C10H8O4+ 1 192.0417 -0.53
  207.065 C11H11O4+ 1 207.0652 -0.72
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  53.0386 12847.6 1
  55.0179 11266.7 1
  68.9972 9499.5 1
  79.0542 57573.3 7
  81.0335 19237.2 2
  83.0127 9242.2 1
  85.0284 30273.2 4
  91.0542 101008.8 13
  93.0699 19975 2
  95.0491 23285.7 3
  103.0542 125122.5 16
  105.0335 17207.9 2
  105.0699 72170.9 9
  107.049 9946.7 1
  108.0568 18000 2
  109.0648 11378.1 1
  118.0413 96426.1 13
  119.0491 72148.9 9
  120.057 38250.5 5
  121.0647 423661.4 57
  123.0804 67481.7 9
  131.0491 8943.9 1
  132.057 20590.8 2
  133.0284 18299.3 2
  133.0647 133643.5 18
  135.0439 7888.4 1
  135.0803 26023.6 3
  136.052 28347.5 3
  137.0599 14657.8 1
  139.0753 178507.7 24
  147.0439 24313.2 3
  148.0518 390219.8 52
  149.0231 23161.5 3
  149.0599 27125.9 3
  151.0753 1174860.9 158
  153.0546 32770 4
  162.0311 12958 1
  163.0391 101426.3 13
  163.0753 1309664.9 176
  164.0467 610982.8 82
  175.0388 17208 2
  179.0702 239174.4 32
  191.034 19632.6 2
  192.0416 1726054.6 232
  207.065 7408135 999
//