ACCESSION: MSBNK-LCSB-LU030153
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 4484
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4480
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16.859 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 39414500.80859
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$SPLASH: splash10-0udi-0090000000-ac8e8c6a3fe2a2bae26c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0186 C6H3O- 1 91.0189 -3.38
  108.0215 C6H4O2- 1 108.0217 -1.56
  132.0216 C8H4O2- 1 132.0217 -0.68
  135.0087 C7H3O3- 1 135.0088 -0.64
  153.0193 C7H5O4- 1 153.0193 -0.49
  167.0502 C12H7O- 1 167.0502 0.05
  180.0572 C13H8O- 1 180.0581 -4.82
  195.0449 C13H7O2- 1 195.0452 -1.05
  196.0529 C13H8O2- 1 196.053 -0.4
  208.0529 C14H8O2- 1 208.053 -0.52
  223.04 C14H7O3- 1 223.0401 -0.43
  224.0478 C14H8O3- 1 224.0479 -0.29
  239.0353 C14H7O4- 1 239.035 1.35
  251.035 C15H7O4- 1 251.035 0.16
  252.0426 C15H8O4- 1 252.0428 -0.8
  267.0661 C16H11O4- 1 267.0663 -0.51
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0186 30723.5 1
  108.0215 35811.1 2
  132.0216 841422.4 49
  135.0087 204457.6 12
  153.0193 70386.3 4
  167.0502 21667.9 1
  180.0572 25018.1 1
  195.0449 339288.2 19
  196.0529 69619.6 4
  208.0529 488766.1 28
  223.04 1694382.2 99
  224.0478 702254.1 41
  239.0353 27612.6 1
  251.035 1458994.5 85
  252.0426 16978292 999
  267.0661 1107384.4 65
//