ACCESSION: MSBNK-RIKEN-PR303950
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$SPLASH: splash10-0002-0049000000-26bda6198ee5eac68f63
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  176.06598 9.0 9
  177.07291 8.0 8
  177.07954 6.0 6
  204.05827 6.0 6
  205.06526 121.0 121
  206.07292 34.0 34
  232.05481 8.0 8
  233.06075 140.0 140
  234.06551 23.0 23
  246.06477 7.0 7
  247.07019 5.0 5
  248.08127 6.0 6
  261.05536 265.0 265
  262.0578 47.0 47
  262.07211 12.0 12
  263.07587 11.0 11
  289.0491 134.0 134
  290.04358 15.0 15
  290.056 32.0 32
  291.06 19.0 19
  303.06293 5.0 5
  317.04572 307.0 307
  318.03497 18.0 18
  318.0473 46.0 46
  319.06116 12.0 12
  320.06613 7.0 7
  333.04135 5.0 5
  347.01321 7.0 7
  347.05524 1000.0 999
  348.05853 246.0 246
  349.05374 34.0 34
  349.08154 5.0 5
  363.04465 7.0 7
  364.09073 6.0 6
  392.0889 79.0 79
  393.09723 150.0 150
//