ACCESSION: MSBNK-LCSB-LU030155
RECORD_TITLE: Formononetin; 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 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 4474
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4471
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 42704332.00586
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$SPLASH: splash10-0fka-1980000000-287eb9eefe3a47cd6e4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 -0.31
  67.0189 C4H3O- 1 67.0189 0.14
  91.019 C6H3O- 1 91.0189 0.23
  95.0138 C5H3O2- 1 95.0139 -0.6
  104.0268 C7H4O- 1 104.0268 0.8
  107.0138 C6H3O2- 1 107.0139 -0.53
  108.0217 C6H4O2- 1 108.0217 0.13
  116.0268 C8H4O- 1 116.0268 0.5
  117.0346 C8H5O- 1 117.0346 0.21
  132.0217 C8H4O2- 1 132.0217 0.24
  135.0088 C7H3O3- 1 135.0088 0.26
  151.0555 C12H7- 1 151.0553 1.35
  153.0193 C7H5O4- 1 153.0193 -0.09
  167.0502 C12H7O- 1 167.0502 0.05
  168.058 C12H8O- 1 168.0581 -0.56
  169.0661 C12H9O- 1 169.0659 1.08
  171.0458 C11H7O2- 1 171.0452 3.83
  179.0502 C13H7O- 1 179.0502 -0.35
  180.0581 C13H8O- 1 180.0581 0.27
  182.037 C12H6O2- 1 182.0373 -1.92
  183.0454 C12H7O2- 1 183.0452 1.61
  195.0451 C13H7O2- 1 195.0452 -0.19
  196.0531 C13H8O2- 1 196.053 0.53
  197.0607 C13H9O2- 1 197.0608 -0.7
  198.0324 C12H6O3- 1 198.0322 0.6
  206.0372 C14H6O2- 1 206.0373 -0.41
  207.0452 C14H7O2- 1 207.0452 0.2
  208.053 C14H8O2- 1 208.053 -0.01
  223.0401 C14H7O3- 1 223.0401 0.11
  224.0479 C14H8O3- 1 224.0479 -0.01
  250.0272 C15H6O4- 1 250.0272 0.33
  251.035 C15H7O4- 1 251.035 0.22
  252.0428 C15H8O4- 1 252.0428 0.11
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  65.0033 27224.2 5
  67.0189 6344.6 1
  91.019 1578863.4 315
  95.0138 9224.3 1
  104.0268 146734 29
  107.0138 12235.9 2
  108.0217 88667.3 17
  116.0268 19379.2 3
  117.0346 31458.8 6
  132.0217 2310371 461
  135.0088 1164777.4 232
  151.0555 12969 2
  153.0193 282265.2 56
  167.0502 382333.9 76
  168.058 13445.1 2
  169.0661 12970.6 2
  171.0458 7170.7 1
  179.0502 31145.3 6
  180.0581 274296.7 54
  182.037 9393.9 1
  183.0454 7942.7 1
  195.0451 3982505.5 796
  196.0531 79865.8 15
  197.0607 10691.2 2
  198.0324 10381.8 2
  206.0372 19502.3 3
  207.0452 35969.8 7
  208.053 466210.2 93
  223.0401 4996228 999
  224.0479 427330.4 85
  250.0272 20726.5 4
  251.035 2226561.2 445
  252.0428 649101.2 129
//