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MassBank Record: PR307867

Arctigenin; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR307867
RECORD_TITLE: Arctigenin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Arctigenin
CH$COMPOUND_CLASS: Dibenzylbutyrolactone lignans
CH$FORMULA: C21H24O6
CH$EXACT_MASS: 372.417
CH$SMILES: COC1=C(OC)C=C(CC2COC(=O)C2CC2=CC(OC)=C(O)C=C2)C=C1
CH$IUPAC: InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3
CH$LINK: INCHIKEY NQWVSMVXKMHKTF-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.6385
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 371.15001204783

PK$SPLASH: splash10-00di-1309000000-590e4b3f8917fad38bf2
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  69.13715 9.0 9
  83.0125 166.0 166
  83.25754 5.0 5
  84.01561 13.0 13
  121.02796 49.0 49
  122.03368 7.0 7
  122.04064 5.0 5
  133.06868 5.0 5
  136.05119 275.0 275
  137.05219 17.0 17
  137.06149 9.0 9
  137.17468 5.0 5
  138.05998 6.0 6
  144.06004 5.0 5
  151.07408 92.0 92
  152.07266 5.0 5
  152.08084 5.0 5
  165.09267 5.0 5
  175.0752 5.0 5
  176.07959 5.0 5
  191.06041 5.0 5
  209.0863 6.0 6
  219.06226 5.0 5
  235.09142 33.0 33
  236.09323 16.0 16
  238.46227 6.0 6
  269.09875 5.0 5
  295.14212 9.0 9
  312.14667 6.0 6
  313.14023 15.0 15
  333.40646 5.0 5
  339.13477 5.0 5
  356.12079 88.0 88
  357.13223 11.0 11
  369.13281 6.0 6
  370.12567 5.0 5
  371.14792 1000.0 999
//

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