ACCESSION: MSBNK-LCSB-LU030154
RECORD_TITLE: Formononetin; 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 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 4507
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4504
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 NEGATIVE
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 16.859 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 291.0599
MS$FOCUSED_ION: PRECURSOR_M/Z 267.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40766376.01563
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: splash10-0uk9-0390000000-bb0ef188ca211f84eadd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0033 C4HO- 1 65.0033 0.16
91.019 C6H3O- 1 91.0189 0.31
104.0268 C7H4O- 1 104.0268 0.5
108.0217 C6H4O2- 1 108.0217 0.06
117.0346 C8H5O- 1 117.0346 0.21
132.0217 C8H4O2- 1 132.0217 0.24
135.0088 C7H3O3- 1 135.0088 0.37
153.0194 C7H5O4- 1 153.0193 0.41
167.0503 C12H7O- 1 167.0502 0.33
168.0582 C12H8O- 1 168.0581 0.52
171.0453 C11H7O2- 1 171.0452 0.98
180.0581 C13H8O- 1 180.0581 0.27
182.0368 C12H6O2- 1 182.0373 -2.75
183.0454 C12H7O2- 1 183.0452 1.45
195.0452 C13H7O2- 1 195.0452 0.05
196.0531 C13H8O2- 1 196.053 0.45
198.0321 C12H6O3- 1 198.0322 -0.94
207.0453 C14H7O2- 1 207.0452 0.57
208.053 C14H8O2- 1 208.053 0.28
210.0326 C13H6O3- 1 210.0322 1.51
223.0401 C14H7O3- 1 223.0401 0.32
224.048 C14H8O3- 1 224.0479 0.26
239.0353 C14H7O4- 1 239.035 1.35
250.0285 C15H6O4- 1 250.0272 5.46
251.0351 C15H7O4- 1 251.035 0.52
252.0429 C15H8O4- 1 252.0428 0.23
267.0663 C16H11O4- 1 267.0663 0.18
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
65.0033 7563.4 1
91.019 333901.9 66
104.0268 44796 8
108.0217 90358.7 18
117.0346 17807.6 3
132.0217 2122791.8 423
135.0088 872338.4 174
153.0194 242499.9 48
167.0503 121776.7 24
168.0582 16984.3 3
171.0453 26375.9 5
180.0581 124219.3 24
182.0368 6251.8 1
183.0454 5614.4 1
195.0452 1781381.8 355
196.0531 134815.2 26
198.0321 6372 1
207.0453 17910.8 3
208.053 852662.7 170
210.0326 18475.5 3
223.0401 4717687 942
224.048 1107476.1 221
239.0353 28151.2 5
250.0285 8225.2 1
251.0351 2862378.2 571
252.0429 5003099 999
267.0663 34329.3 6
//
