ACCESSION: MSBNK-LCSB-LU117904
RECORD_TITLE: 5,6-Benzoflavone; LC-ESI-QFT; MS2; CE: 60; 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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10292
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10291
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 19.580 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 23012750.625
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$SPLASH: splash10-00di-0970000000-008945db2a13d9adacf0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.26
  68.9971 C3HO2+ 1 68.9971 -0.64
  75.0229 C6H3+ 1 75.0229 -0.98
  77.0386 C6H5+ 1 77.0386 0.29
  95.0492 C6H7O+ 1 95.0491 0.22
  102.0464 C8H6+ 1 102.0464 -0.43
  103.0542 C8H7+ 1 103.0542 -0.09
  105.0335 C7H5O+ 1 105.0335 0.13
  114.0464 C9H6+ 1 114.0464 0.03
  115.0542 C9H7+ 1 115.0542 -0.13
  117.07 C9H9+ 1 117.0699 0.85
  126.0464 C10H6+ 1 126.0464 0.36
  127.0542 C10H7+ 1 127.0542 -0.58
  128.0618 C10H8+ 1 128.0621 -2.16
  129.0334 C9H5O+ 1 129.0335 -0.4
  130.0411 C9H6O+ 1 130.0413 -1.55
  131.049 C9H7O+ 1 131.0491 -1.4
  139.0541 C11H7+ 1 139.0542 -0.7
  143.0492 C10H7O+ 1 143.0491 0.09
  144.0568 C10H8O+ 1 144.057 -1.27
  145.0648 C10H9O+ 1 145.0648 -0.2
  156.0573 C11H8O+ 1 156.057 2.32
  159.0801 C11H11O+ 1 159.0804 -2.09
  161.0597 C10H9O2+ 1 161.0597 0.01
  167.049 C12H7O+ 1 167.0491 -0.7
  169.0647 C12H9O+ 1 169.0648 -0.3
  171.044 C11H7O2+ 1 171.0441 -0.39
  175.0754 C11H11O2+ 1 175.0754 0.03
  190.0776 C15H10+ 1 190.0777 -0.53
  202.0777 C16H10+ 1 202.0777 -0.15
  203.0853 C16H11+ 1 203.0855 -1.32
  204.0934 C16H12+ 1 204.0934 0.28
  205.1015 C16H13+ 1 205.1012 1.8
  215.0855 C17H11+ 1 215.0855 -0.22
  216.0933 C17H12+ 1 216.0934 -0.19
  217.1011 C17H13+ 1 217.1012 -0.16
  219.0802 C16H11O+ 1 219.0804 -1.24
  226.0777 C18H10+ 1 226.0777 -0.17
  227.0854 C18H11+ 1 227.0855 -0.34
  228.0933 C18H12+ 1 228.0934 -0.25
  229.1011 C18H13+ 1 229.1012 -0.48
  231.0806 C17H11O+ 1 231.0804 0.67
  244.0882 C18H12O+ 1 244.0883 -0.41
  245.0963 C18H13O+ 1 245.0961 0.67
  255.0802 C19H11O+ 1 255.0804 -0.8
  272.083 C19H12O2+ 1 272.0832 -0.75
  273.0909 C19H13O2+ 1 273.091 -0.22
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  53.0386 13030.3 2
  68.9971 123151.2 23
  75.0229 6658.1 1
  77.0386 12972 2
  95.0492 41987.8 7
  102.0464 8748.1 1
  103.0542 1034898.3 196
  105.0335 210552.2 39
  114.0464 5735.6 1
  115.0542 2503220 474
  117.07 22965.2 4
  126.0464 7338 1
  127.0542 166359.1 31
  128.0618 6367 1
  129.0334 2487871 472
  130.0411 6168.2 1
  131.049 8151 1
  139.0541 18859.6 3
  143.0492 903591.9 171
  144.0568 13156.9 2
  145.0648 568024.7 107
  156.0573 6845.4 1
  159.0801 7141.6 1
  161.0597 58440 11
  167.049 25765.4 4
  169.0647 6349.8 1
  171.044 1647170.1 312
  175.0754 36193.3 6
  190.0776 13069.3 2
  202.0777 878582.7 166
  203.0853 39781.1 7
  204.0934 8960.8 1
  205.1015 22461.8 4
  215.0855 183852.2 34
  216.0933 128960.4 24
  217.1011 740912.7 140
  219.0802 7444.1 1
  226.0777 104835.9 19
  227.0854 156542.4 29
  228.0933 212537.3 40
  229.1011 37028.4 7
  231.0806 33968 6
  244.0882 28574.4 5
  245.0963 63536.8 12
  255.0802 30053.9 5
  272.083 9523.4 1
  273.0909 5265317 999
//