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MassBank Record: MSBNK-RIKEN-PR303949

Jusmicranthin ethyl ether; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR303949
RECORD_TITLE: Jusmicranthin ethyl ether; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
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$NAME: Jusmicranthin ethyl ether
CH$COMPOUND_CLASS: Arylnaphthalene lignans
CH$FORMULA: C22H16O7
CH$EXACT_MASS: 392.363
CH$SMILES: CCOC1OC(=O)C2=C1C(C1=CC3=C(OCO3)C=C1)=C1C3=C(OCO3)C=CC1=C2
CH$IUPAC: InChI=1S/C22H16O7/c1-2-24-22-19-13(21(23)29-22)7-11-4-6-15-20(28-10-26-15)18(11)17(19)12-3-5-14-16(8-12)27-9-25-14/h3-8,22H,2,9-10H2,1H3
CH$LINK: INCHIKEY JJXCEOLNFSCNNE-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 8.822333
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 393.0968793

PK$SPLASH: splash10-0a6r-0590000000-3654cbbeee65bfe8496e
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  151.05275 58.0 58
  152.05426 15.0 15
  175.05496 69.0 69
  176.06313 465.0 465
  176.11627 5.0 5
  176.12657 8.0 8
  177.04262 8.0 8
  177.07004 387.0 387
  178.06802 22.0 22
  178.07677 27.0 27
  179.08464 9.0 9
  187.04251 5.0 5
  187.05521 13.0 13
  187.06306 14.0 14
  187.9682 5.0 5
  188.05669 23.0 23
  189.067 53.0 53
  189.08051 15.0 15
  189.08778 6.0 6
  190.06723 12.0 12
  190.08014 16.0 16
  191.04153 13.0 13
  191.06021 7.0 7
  203.04372 34.0 34
  203.05487 24.0 24
  204.05838 25.0 25
  205.03607 19.0 19
  205.06476 1000.0 999
  205.09929 5.0 5
  206.06743 93.0 93
  206.0777 47.0 47
  206.53961 6.0 6
  207.06371 14.0 14
  215.0542 7.0 7
  217.07112 14.0 14
  220.03816 5.0 5
  220.04514 10.0 10
  232.03824 9.0 9
  232.05818 9.0 9
  232.07079 5.0 5
  233.03317 12.0 12
  233.0547 221.0 221
  233.06541 188.0 188
  234.06401 45.0 45
  235.07935 7.0 7
  243.05424 9.0 9
  245.06766 8.0 8
  246.06477 15.0 15
  249.06052 8.0 8
  261.05548 131.0 131
  262.05811 39.0 39
  262.07715 13.0 13
  262.09467 6.0 6
  275.02319 5.0 5
  276.03967 12.0 12
  288.04681 5.0 5
  289.04868 8.0 8
//

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