ACCESSION: MSBNK-LCSB-LU030156
RECORD_TITLE: Formononetin; 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 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 4470
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 39606647.79102
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$SPLASH: splash10-006w-3940000000-d3dff38eccad96cbf1d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 0.51
  67.0189 C4H3O- 1 67.0189 0.02
  91.019 C6H3O- 1 91.0189 0.31
  95.0139 C5H3O2- 1 95.0139 0.92
  104.0268 C7H4O- 1 104.0268 0.58
  107.0137 C6H3O2- 1 107.0139 -1.03
  108.0217 C6H4O2- 1 108.0217 -0.01
  116.0268 C8H4O- 1 116.0268 0.3
  117.0346 C8H5O- 1 117.0346 0.4
  132.0217 C8H4O2- 1 132.0217 0.36
  135.0088 C7H3O3- 1 135.0088 0.49
  151.0554 C12H7- 1 151.0553 0.44
  153.0194 C7H5O4- 1 153.0193 0.41
  167.0503 C12H7O- 1 167.0502 0.24
  169.0659 C12H9O- 1 169.0659 0
  171.0455 C11H7O2- 1 171.0452 2.05
  179.0504 C13H7O- 1 179.0502 0.93
  180.0581 C13H8O- 1 180.0581 0.27
  182.0372 C12H6O2- 1 182.0373 -0.57
  183.0453 C12H7O2- 1 183.0452 0.61
  195.0451 C13H7O2- 1 195.0452 -0.03
  196.0528 C13H8O2- 1 196.053 -0.95
  197.0604 C13H9O2- 1 197.0608 -1.94
  198.0321 C12H6O3- 1 198.0322 -0.94
  206.0374 C14H6O2- 1 206.0373 0.26
  207.0454 C14H7O2- 1 207.0452 1.01
  208.0531 C14H8O2- 1 208.053 0.43
  223.0401 C14H7O3- 1 223.0401 0.25
  224.0479 C14H8O3- 1 224.0479 0.19
  250.0275 C15H6O4- 1 250.0272 1.55
  251.035 C15H7O4- 1 251.035 0.22
  252.0432 C15H8O4- 1 252.0428 1.38
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.0033 148580.7 30
  67.0189 17524.2 3
  91.019 2804281.2 570
  95.0139 13683.9 2
  104.0268 175630.4 35
  107.0137 25894.9 5
  108.0217 45675.1 9
  116.0268 45240.7 9
  117.0346 62142.5 12
  132.0217 1322679.1 269
  135.0088 670205.4 136
  151.0554 35141.5 7
  153.0194 149549.3 30
  167.0503 1002191.3 203
  169.0659 36153.6 7
  171.0455 5181.8 1
  179.0504 56812.5 11
  180.0581 189167.1 38
  182.0372 21282.7 4
  183.0453 7291.9 1
  195.0451 4908917 999
  196.0528 20425.1 4
  197.0604 12966.4 2
  198.0321 5672.1 1
  206.0374 64614.9 13
  207.0454 36672.4 7
  208.0531 143205.3 29
  223.0401 2854052.5 580
  224.0479 59128.8 12
  250.0275 29204 5
  251.035 946612.8 192
  252.0432 33154.9 6
//