ACCESSION: MSBNK-LCSB-LU117905
RECORD_TITLE: 5,6-Benzoflavone; LC-ESI-QFT; MS2; CE: 75; 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 10266
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10265
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 20646255.90625
MS$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$SPLASH: splash10-0gdi-0910000000-a14a6b1ef74df56449e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.31
51.0229 C4H3+ 1 51.0229 0.05
53.0386 C4H5+ 1 53.0386 0.18
63.023 C5H3+ 1 63.0229 0.66
68.997 C3HO2+ 1 68.9971 -0.97
74.0149 C6H2+ 1 74.0151 -2.54
75.0227 C6H3+ 1 75.0229 -2.71
77.0384 C6H5+ 1 77.0386 -2.39
81.0333 C5H5O+ 1 81.0335 -2.59
89.0384 C7H5+ 1 89.0386 -2.04
91.0542 C7H7+ 1 91.0542 -0.2
94.0412 C6H6O+ 1 94.0413 -0.86
95.0491 C6H7O+ 1 95.0491 -0.18
101.0386 C8H5+ 1 101.0386 -0.17
102.0463 C8H6+ 1 102.0464 -0.66
103.0542 C8H7+ 1 103.0542 -0.24
105.0335 C7H5O+ 1 105.0335 -0.01
115.0542 C9H7+ 1 115.0542 -0.2
117.0698 C9H9+ 1 117.0699 -0.64
119.0491 C8H7O+ 1 119.0491 -0.62
126.0464 C10H6+ 1 126.0464 0.12
127.0542 C10H7+ 1 127.0542 -0.04
128.0619 C10H8+ 1 128.0621 -1.32
129.0334 C9H5O+ 1 129.0335 -0.52
130.0413 C9H6O+ 1 130.0413 -0.14
131.0489 C9H7O+ 1 131.0491 -1.52
139.0541 C11H7+ 1 139.0542 -0.59
143.0491 C10H7O+ 1 143.0491 -0.02
144.0572 C10H8O+ 1 144.057 1.48
145.0647 C10H9O+ 1 145.0648 -0.3
152.062 C12H8+ 1 152.0621 -0.55
153.0697 C12H9+ 1 153.0699 -0.92
156.0572 C11H8O+ 1 156.057 1.44
159.0803 C11H11O+ 1 159.0804 -0.65
161.0596 C10H9O2+ 1 161.0597 -0.46
167.0492 C12H7O+ 1 167.0491 0.31
169.0648 C12H9O+ 1 169.0648 0.16
171.044 C11H7O2+ 1 171.0441 -0.48
175.0752 C11H11O2+ 1 175.0754 -0.93
190.0776 C15H10+ 1 190.0777 -0.37
201.0697 C16H9+ 1 201.0699 -0.63
202.0777 C16H10+ 1 202.0777 -0.22
203.0854 C16H11+ 1 203.0855 -0.5
204.0933 C16H12+ 1 204.0934 -0.02
215.0854 C17H11+ 1 215.0855 -0.36
216.0933 C17H12+ 1 216.0934 -0.26
217.1011 C17H13+ 1 217.1012 -0.51
219.0805 C16H11O+ 1 219.0804 0.36
226.0776 C18H10+ 1 226.0777 -0.58
227.0854 C18H11+ 1 227.0855 -0.48
228.0933 C18H12+ 1 228.0934 -0.38
231.08 C17H11O+ 1 231.0804 -1.84
243.08 C18H11O+ 1 243.0804 -1.88
244.0881 C18H12O+ 1 244.0883 -0.85
245.0961 C18H13O+ 1 245.0961 -0.08
255.0803 C19H11O+ 1 255.0804 -0.5
273.0909 C19H13O2+ 1 273.091 -0.45
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
50.0151 5913.3 1
51.0229 9826.3 1
53.0386 83483.1 15
63.023 14106.5 2
68.997 231351.1 42
74.0149 6535.4 1
75.0227 25077.1 4
77.0384 51320.2 9
81.0333 6075.9 1
89.0384 7560.4 1
91.0542 12058.2 2
94.0412 5641.9 1
95.0491 230009.7 42
101.0386 19054.6 3
102.0463 40267.4 7
103.0542 1640798.5 301
105.0335 259521.6 47
115.0542 5438116.5 999
117.0698 58803.3 10
119.0491 15161.9 2
126.0464 71946.6 13
127.0542 888809.4 163
128.0619 16444.1 3
129.0334 3103963.5 570
130.0413 10668.5 1
131.0489 15208.1 2
139.0541 27207.6 4
143.0491 862597.9 158
144.0572 30933.3 5
145.0647 1440004.2 264
152.062 11004.4 2
153.0697 14900.5 2
156.0572 13507.2 2
159.0803 18470.5 3
161.0596 47209.8 8
167.0492 14604.6 2
169.0648 8328.8 1
171.044 979831.9 179
175.0752 18673.1 3
190.0776 22889.7 4
201.0697 5925.4 1
202.0777 1121395.4 206
203.0854 33016.9 6
204.0933 16127.2 2
215.0854 373924.8 68
216.0933 179548.5 32
217.1011 266991.7 49
219.0805 11528.5 2
226.0776 189455 34
227.0854 98157.1 18
228.0933 183073.5 33
231.08 15833.1 2
243.08 5654.8 1
244.0881 22944.5 4
245.0961 18244.7 3
255.0803 9037.8 1
273.0909 695014.8 127
//
