ACCESSION: MSBNK-LCSB-LU117906
RECORD_TITLE: 5,6-Benzoflavone; LC-ESI-QFT; MS2; CE: 90; 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 10249
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10247
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 18803300.5
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$SPLASH: splash10-016r-0910000000-a41fd1c83401e8642159
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.38
  51.023 C4H3+ 1 51.0229 1.77
  53.0386 C4H5+ 1 53.0386 0.33
  63.0229 C5H3+ 1 63.0229 0
  68.9971 C3HO2+ 1 68.9971 -0.53
  74.015 C6H2+ 1 74.0151 -0.99
  75.0228 C6H3+ 1 75.0229 -1.29
  77.0385 C6H5+ 1 77.0386 -0.8
  81.0335 C5H5O+ 1 81.0335 0.23
  89.0385 C7H5+ 1 89.0386 -0.75
  91.0542 C7H7+ 1 91.0542 0.22
  94.0412 C6H6O+ 1 94.0413 -0.86
  95.0491 C6H7O+ 1 95.0491 -0.1
  101.0386 C8H5+ 1 101.0386 0.36
  102.0464 C8H6+ 1 102.0464 0.02
  103.0542 C8H7+ 1 103.0542 -0.17
  105.0335 C7H5O+ 1 105.0335 0.42
  109.0647 C7H9O+ 1 109.0648 -0.42
  115.0542 C9H7+ 1 115.0542 -0.27
  117.0698 C9H9+ 1 117.0699 -0.97
  119.0491 C8H7O+ 1 119.0491 -0.17
  126.0464 C10H6+ 1 126.0464 0.18
  127.0542 C10H7+ 1 127.0542 -0.22
  128.0621 C10H8+ 1 128.0621 0.46
  129.0334 C9H5O+ 1 129.0335 -0.52
  130.0413 C9H6O+ 1 130.0413 -0.26
  131.0489 C9H7O+ 1 131.0491 -1.52
  139.0541 C11H7+ 1 139.0542 -0.7
  143.0492 C10H7O+ 1 143.0491 0.09
  144.057 C10H8O+ 1 144.057 0.21
  145.0648 C10H9O+ 1 145.0648 -0.2
  152.0618 C12H8+ 1 152.0621 -1.35
  153.07 C12H9+ 1 153.0699 0.57
  156.0571 C11H8O+ 1 156.057 1.15
  159.0805 C11H11O+ 1 159.0804 0.5
  161.0592 C10H9O2+ 1 161.0597 -3.12
  169.0646 C12H9O+ 1 169.0648 -1.38
  171.0439 C11H7O2+ 1 171.0441 -0.66
  175.0753 C11H11O2+ 1 175.0754 -0.58
  190.0775 C15H10+ 1 190.0777 -1.26
  201.0697 C16H9+ 1 201.0699 -0.86
  202.0777 C16H10+ 1 202.0777 -0.22
  203.0855 C16H11+ 1 203.0855 -0.35
  204.093 C16H12+ 1 204.0934 -1.74
  215.0854 C17H11+ 1 215.0855 -0.36
  216.0933 C17H12+ 1 216.0934 -0.47
  217.1013 C17H13+ 1 217.1012 0.69
  219.0802 C16H11O+ 1 219.0804 -1.17
  226.0776 C18H10+ 1 226.0777 -0.44
  227.0855 C18H11+ 1 227.0855 -0.07
  228.0933 C18H12+ 1 228.0934 -0.25
  244.0878 C18H12O+ 1 244.0883 -1.85
  273.0908 C19H13O2+ 1 273.091 -0.9
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  50.0151 7105.4 1
  51.023 8781.1 1
  53.0386 229441.6 36
  63.0229 10692 1
  68.9971 245486.2 39
  74.015 10311 1
  75.0228 135333.5 21
  77.0385 111650 17
  81.0335 23025.9 3
  89.0385 29831.9 4
  91.0542 30685.1 4
  94.0412 42177 6
  95.0491 681314.6 108
  101.0386 74493.5 11
  102.0464 60868.5 9
  103.0542 1435286.6 229
  105.0335 155255.3 24
  109.0647 9924.9 1
  115.0542 6258945.5 999
  117.0698 73069.8 11
  119.0491 78106.4 12
  126.0464 348715.8 55
  127.0542 1981959.1 316
  128.0621 16518.4 2
  129.0334 2528630 403
  130.0413 9270.3 1
  131.0489 21727.1 3
  139.0541 34873.2 5
  143.0492 498144.3 79
  144.057 36774.9 5
  145.0648 1729474.2 276
  152.0618 31973.4 5
  153.07 19643.9 3
  156.0571 16893.2 2
  159.0805 27706.8 4
  161.0592 18169 2
  169.0646 8984.8 1
  171.0439 276151.9 44
  175.0753 7100.2 1
  190.0775 15227.4 2
  201.0697 12379.5 1
  202.0777 934554 149
  203.0855 25802.7 4
  204.093 8437.9 1
  215.0854 482222 76
  216.0933 98293.7 15
  217.1013 37399.7 5
  219.0802 6992.3 1
  226.0776 237606.4 37
  227.0855 43306.9 6
  228.0933 77630.3 12
  244.0878 13573.4 2
  273.0908 48790.8 7
//