ACCESSION: MSBNK-LCSB-LU117903
RECORD_TITLE: 5,6-Benzoflavone; 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 1179
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10225
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10224
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 5,6-Benzoflavone
CH$NAME: beta-Naphthoflavone
CH$NAME: 3-phenylbenzo[f]chromen-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₂O₂
CH$EXACT_MASS: 272.0837
CH$SMILES: O=C1C=C(OC2=C1C1=C(C=CC=C1)C=C2)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H
CH$LINK: CAS 6051-87-2
CH$LINK: CHEBI 77013
CH$LINK: PUBCHEM CID:2361
CH$LINK: INCHIKEY OUGIDAPQYNCXRA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2271

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 19.542 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 273.091
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22228819.4375
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$SPLASH: splash10-00di-0190000000-912371eb5b90c8ff18fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0542 C8H7+ 1 103.0542 -0.26
  105.0335 C7H5O+ 1 105.0335 0.34
  115.0542 C9H7+ 1 115.0542 -0.54
  127.0548 C10H7+ 1 127.0542 4.76
  129.0334 C9H5O+ 1 129.0335 -0.65
  143.0491 C10H7O+ 1 143.0491 -0.21
  145.0647 C10H9O+ 1 145.0648 -0.59
  161.0593 C10H9O2+ 1 161.0597 -2.43
  171.044 C11H7O2+ 1 171.0441 -0.43
  202.0777 C16H10+ 1 202.0777 0.07
  215.0851 C17H11+ 1 215.0855 -1.81
  216.0927 C17H12+ 1 216.0934 -2.97
  217.1011 C17H13+ 1 217.1012 -0.4
  227.0854 C18H11+ 1 227.0855 -0.54
  228.0935 C18H12+ 1 228.0934 0.49
  229.1009 C18H13+ 1 229.1012 -1.35
  245.0957 C18H13O+ 1 245.0961 -1.48
  272.0839 C19H12O2+ 1 272.0832 2.62
  273.0908 C19H13O2+ 1 273.091 -0.66
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  103.0542 182075.8 12
  105.0335 49985.7 3
  115.0542 227576.2 15
  127.0548 35093.4 2
  129.0334 582441 39
  143.0491 197066.1 13
  145.0647 60149.2 4
  161.0593 16964.2 1
  171.044 661754.8 45
  202.0777 150287.9 10
  215.0851 29774.9 2
  216.0927 19151.8 1
  217.1011 349793.2 23
  227.0854 50043.7 3
  228.0935 57199.5 3
  229.1009 26800.6 1
  245.0957 45490.6 3
  272.0839 21889.9 1
  273.0908 14591691 999
//