ACCESSION: MSBNK-RIKEN-PR303946
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$SPLASH: splash10-0002-0049000000-d1c9f38065589beadb00
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  177.06175 6.0 6
  177.07927 5.0 5
  189.07719 6.0 6
  205.0661 167.0 167
  205.08063 5.0 5
  206.06822 36.0 36
  233.06024 127.0 127
  234.05322 10.0 10
  234.06499 21.0 21
  235.06314 8.0 8
  246.06494 8.0 8
  261.02927 6.0 6
  261.05536 277.0 277
  262.05853 63.0 63
  263.0657 9.0 9
  289.05154 115.0 115
  290.05457 33.0 33
  290.06796 8.0 8
  291.05569 16.0 16
  291.06906 28.0 28
  304.07758 9.0 9
  317.04413 301.0 301
  318.04965 74.0 74
  319.05533 6.0 6
  319.06631 7.0 7
  320.07947 9.0 9
  347.05508 1000.0 999
  348.05777 282.0 282
  349.04346 12.0 12
  349.05988 31.0 31
  363.05783 6.0 6
  392.09082 91.0 91
  393.09378 144.0 144
//