ACCESSION: MSBNK-LCSB-LU030103
RECORD_TITLE: Formononetin; 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 301
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8847
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8844
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Formononetin
CH$NAME: 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H12O4
CH$EXACT_MASS: 268.0736
CH$SMILES: COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
CH$LINK: CAS
485-72-3
CH$LINK: CHEBI
18088
CH$LINK: KEGG
C00858
CH$LINK: LIPIDMAPS
LMPK12050037
CH$LINK: PUBCHEM
CID:5280378
CH$LINK: INCHIKEY
HKQYGTCOTHHOMP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4444070
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 16.857 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 269.0808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15527188
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: splash10-014i-0190000000-7b695946cc4ef331014a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.997 C3HO2+ 1 68.9971 -2.15
103.0542 C8H7+ 1 103.0542 -0.49
105.0699 C8H9+ 1 105.0699 -0.18
107.0491 C7H7O+ 1 107.0491 -0.23
108.0207 C6H4O2+ 1 108.0206 1.09
118.0413 C8H6O+ 1 118.0413 -0.43
123.044 C7H7O2+ 1 123.0441 -0.24
131.0491 C9H7O+ 1 131.0491 -0.39
133.0284 C8H5O2+ 1 133.0284 0.18
133.0647 C9H9O+ 1 133.0648 -0.92
135.0439 C8H7O2+ 1 135.0441 -1.47
136.0155 C7H4O3+ 1 136.0155 -0.25
137.0233 C7H5O3+ 1 137.0233 -0.34
147.0439 C9H7O2+ 1 147.0441 -0.83
151.0392 C8H7O3+ 1 151.039 1.64
153.07 C12H9+ 1 153.0699 0.58
154.026 C7H6O4+ 1 154.0261 -0.36
156.0569 C11H8O+ 1 156.057 -0.3
157.065 C11H9O+ 1 157.0648 1.18
163.0389 C9H7O3+ 1 163.039 -0.43
165.0699 C13H9+ 1 165.0699 0.37
167.0857 C13H11+ 1 167.0855 0.77
168.0416 C8H8O4+ 1 168.0417 -0.64
170.0725 C12H10O+ 1 170.0726 -0.67
171.0805 C12H11O+ 1 171.0804 0.33
176.0466 C10H8O3+ 1 176.0468 -0.97
181.0648 C13H9O+ 1 181.0648 0.05
182.0727 C13H10O+ 1 182.0726 0.32
183.0807 C13H11O+ 1 183.0804 1.59
184.0522 C12H8O2+ 1 184.0519 1.65
185.0962 C13H13O+ 1 185.0961 0.54
195.0806 C14H11O+ 1 195.0804 0.88
197.0597 C13H9O2+ 1 197.0597 -0.19
198.0674 C13H10O2+ 1 198.0675 -0.55
199.0753 C13H11O2+ 1 199.0754 -0.06
209.0602 C14H9O2+ 1 209.0597 2.3
210.0671 C14H10O2+ 1 210.0675 -2.19
213.0909 C14H13O2+ 1 213.091 -0.44
223.0754 C15H11O2+ 1 223.0754 0.02
225.0544 C14H9O3+ 1 225.0546 -0.98
226.0624 C14H10O3+ 1 226.0624 -0.35
237.0545 C15H9O3+ 1 237.0546 -0.41
239.0703 C15H11O3+ 1 239.0703 0.22
241.086 C15H13O3+ 1 241.0859 0.45
251.0708 C16H11O3+ 1 251.0703 2.22
253.0495 C15H9O4+ 1 253.0495 -0.13
254.0573 C15H10O4+ 1 254.0574 -0.41
269.0807 C16H13O4+ 1 269.0808 -0.68
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
68.997 16633.9 1
103.0542 12187.7 1
105.0699 24217.8 2
107.0491 450758.2 50
108.0207 9720 1
118.0413 631877.2 70
123.044 42045.3 4
131.0491 12104.9 1
133.0284 55213.4 6
133.0647 87508.4 9
135.0439 12160.9 1
136.0155 54223.2 6
137.0233 228916.8 25
147.0439 32811.2 3
151.0392 9039.2 1
153.07 11355.2 1
154.026 332534.3 37
156.0569 15173.4 1
157.065 10451.4 1
163.0389 106277.4 11
165.0699 10769.1 1
167.0857 9467 1
168.0416 13743.4 1
170.0725 35800.6 4
171.0805 20543.7 2
176.0466 9796.4 1
181.0648 66749.2 7
182.0727 57071 6
183.0807 20885.6 2
184.0522 14318 1
185.0962 33337.8 3
195.0806 37816.2 4
197.0597 114237.2 12
198.0674 112916.1 12
199.0753 28462 3
209.0602 10641.8 1
210.0671 18678.6 2
213.0909 1542153.8 172
223.0754 11245.3 1
225.0544 66803 7
226.0624 572527.9 64
237.0545 1160819.4 130
239.0703 29304.5 3
241.086 80210.5 8
251.0708 14159.7 1
253.0495 764505.5 85
254.0573 1964517.4 220
269.0807 8913656 999
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