ACCESSION: MSBNK-RIKEN-PR303957
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$SPLASH: splash10-0a6r-0590000000-c978115eb100bb30fcd7
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  151.05061 42.0 42
  151.05803 45.0 45
  152.05606 7.0 7
  168.17618 6.0 6
  169.0201 5.0 5
  175.0545 46.0 46
  176.03706 13.0 13
  176.06239 470.0 470
  176.10667 7.0 7
  176.26143 6.0 6
  177.04994 11.0 11
  177.06844 351.0 351
  178.063 9.0 9
  178.07509 64.0 64
  179.07938 7.0 7
  187.05341 15.0 15
  187.0607 7.0 7
  188.06149 7.0 7
  189.07106 53.0 53
  190.07242 20.0 20
  190.08098 13.0 13
  191.0443 6.0 6
  191.08951 5.0 5
  192.07303 5.0 5
  203.05006 45.0 45
  204.05403 74.0 74
  205.03644 6.0 6
  205.06529 1000.0 999
  205.74527 5.0 5
  206.03726 9.0 9
  206.06918 172.0 172
  207.07404 12.0 12
  216.06259 6.0 6
  217.06082 5.0 5
  218.06949 8.0 8
  223.57416 7.0 7
  231.04002 27.0 27
  232.05515 23.0 23
  233.03075 7.0 7
  233.05998 353.0 353
  234.06532 72.0 72
  235.05882 8.0 8
  235.06981 12.0 12
  243.98099 6.0 6
  245.06876 6.0 6
  246.0799 7.0 7
  249.05811 7.0 7
  259.02936 9.0 9
  260.05594 12.0 12
  261.04886 27.0 27
  261.06097 52.0 52
  262.05679 11.0 11
  262.06726 9.0 9
  275.03232 15.0 15
  289.04794 20.0 20
  290.03275 6.0 6
  290.05762 16.0 16
//