ACCESSION: MSBNK-RIKEN-PR303954
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$SPLASH: splash10-0002-0039000000-d838d7c5fa744222c444
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  177.06975 29.0 29
  189.07059 8.0 8
  204.05334 6.0 6
  205.06282 140.0 140
  206.0676 27.0 27
  233.05931 118.0 118
  233.61667 5.0 5
  234.05678 9.0 9
  234.06801 22.0 22
  246.07286 5.0 5
  261.03113 6.0 6
  261.05386 229.0 229
  262.04761 29.0 29
  262.05911 42.0 42
  263.06277 11.0 11
  289.04868 124.0 124
  290.04559 12.0 12
  290.05716 30.0 30
  291.06332 22.0 22
  292.07684 7.0 7
  304.06262 5.0 5
  304.07941 9.0 9
  317.01071 5.0 5
  317.04529 302.0 302
  318.04575 68.0 68
  318.06134 19.0 19
  319.05136 13.0 13
  319.06766 11.0 11
  320.06836 10.0 10
  347.013 6.0 6
  347.05536 1000.0 999
  347.10336 7.0 7
  348.05841 267.0 267
  349.04221 10.0 10
  349.0705 30.0 30
  392.08047 23.0 23
  392.09482 85.0 85
  393.08862 68.0 68
  393.10709 65.0 65
//