ACCESSION: MSBNK-RIKEN-PR303953
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$SPLASH: splash10-0a6r-0490000000-f82193d44d18a593179a
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  151.03249 5.0 5
  151.05264 85.0 85
  163.04407 7.0 7
  163.05203 6.0 6
  168.1765 5.0 5
  175.05501 53.0 53
  176.06096 378.0 378
  177.04388 7.0 7
  177.06886 426.0 426
  178.02432 11.0 11
  178.06976 25.0 25
  178.07896 32.0 32
  187.05403 14.0 14
  188.06039 16.0 16
  189.06189 23.0 23
  189.07091 27.0 27
  190.07979 19.0 19
  191.04691 8.0 8
  195.39175 5.0 5
  203.04294 39.0 39
  203.05176 21.0 21
  204.04564 14.0 14
  204.05687 34.0 34
  204.07097 7.0 7
  205.03093 7.0 7
  205.06445 1000.0 999
  205.87395 6.0 6
  206.05278 14.0 14
  206.06934 125.0 125
  206.07745 56.0 56
  207.06709 11.0 11
  215.04652 20.0 20
  216.05142 18.0 18
  219.0502 7.0 7
  232.04666 33.0 33
  233.03194 7.0 7
  233.06122 338.0 338
  234.06729 83.0 83
  235.07011 5.0 5
  245.05902 9.0 9
  247.04182 10.0 10
  247.07318 7.0 7
  248.04529 6.0 6
  260.0517 16.0 16
  261.0549 128.0 128
  262.05661 14.0 14
  262.06497 10.0 10
  275.03378 13.0 13
  276.02866 7.0 7
  276.04327 19.0 19
  289.04123 17.0 17
//