ACCESSION: MSBNK-RIKEN-PR303948
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$SPLASH: splash10-02t9-0095000000-fde6a19f97faa77a29df
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  177.07301 7.0 7
  205.06284 117.0 117
  205.07263 40.0 40
  206.06892 22.0 22
  207.07426 13.0 13
  217.05763 17.0 17
  218.07072 7.0 7
  233.05884 288.0 288
  234.06305 55.0 55
  234.07082 19.0 19
  235.06818 9.0 9
  245.06361 7.0 7
  246.06306 12.0 12
  246.07491 11.0 11
  247.06282 7.0 7
  247.08177 16.0 16
  260.05051 18.0 18
  260.99313 6.0 6
  261.00595 8.0 8
  261.01962 12.0 12
  261.05472 782.0 781
  262.06003 201.0 201
  262.46616 7.0 7
  263.04395 8.0 8
  263.06674 37.0 37
  264.05499 6.0 6
  274.05292 17.0 17
  274.06668 7.0 7
  289.01611 10.0 10
  289.05081 520.0 519
  290.05499 155.0 155
  291.06519 121.0 121
  292.07376 23.0 23
  303.05206 6.0 6
  303.06757 13.0 13
  304.07162 14.0 14
  305.04849 13.0 13
  317.00641 15.0 15
  317.04507 1000.0 999
  317.99011 7.0 7
  318.0484 215.0 215
  319.04993 32.0 32
  319.06226 41.0 41
  320.05835 16.0 16
  333.03961 9.0 9
  345.04803 8.0 8
  347.02277 5.0 5
  347.05432 219.0 219
  348.03149 5.0 5
  348.05756 30.0 30
  349.06882 8.0 8
//