ACCESSION: MSBNK-RIKEN-PR303956
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$SPLASH: splash10-02ti-0095000000-7152b49a37777a54de95
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  177.06758 9.0 9
  190.06889 7.0 7
  205.03497 5.0 5
  205.05722 51.0 51
  205.06592 108.0 108
  206.07632 8.0 8
  207.07054 7.0 7
  216.05583 6.0 6
  216.82127 5.0 5
  218.07294 9.0 9
  232.05824 10.0 10
  233.05974 300.0 300
  234.05354 18.0 18
  234.06528 49.0 49
  234.26633 5.0 5
  245.06023 13.0 13
  246.05339 5.0 5
  246.06696 31.0 31
  247.03477 6.0 6
  250.00691 5.0 5
  250.85382 6.0 6
  261.02679 14.0 14
  261.05536 880.0 879
  261.0864 5.0 5
  262.01669 5.0 5
  262.05814 135.0 135
  262.07205 34.0 34
  263.06476 30.0 30
  263.08078 7.0 7
  264.06909 6.0 6
  273.05783 14.0 14
  274.04919 6.0 6
  275.06747 8.0 8
  276.04108 8.0 8
  276.98373 5.0 5
  288.04605 5.0 5
  289.01437 5.0 5
  289.05084 577.0 576
  290.05084 115.0 115
  290.06528 52.0 52
  291.04544 13.0 13
  291.06583 117.0 117
  291.09711 7.0 7
  292.05402 5.0 5
  292.07083 17.0 17
  293.03943 5.0 5
  303.05981 10.0 10
  303.07489 5.0 5
  304.06161 7.0 7
  304.08344 5.0 5
  307.06369 5.0 5
  317.01028 12.0 12
  317.04514 1000.0 999
  318.04037 67.0 67
  318.05698 138.0 138
  319.04437 25.0 25
  319.05679 23.0 23
  319.06921 27.0 27
  320.06198 12.0 12
  333.03033 8.0 8
  336.06946 13.0 13
  345.0307 7.0 7
  347.0528 157.0 157
  347.06381 92.0 92
  347.08551 6.0 6
  348.05814 16.0 16
  349.06812 10.0 10
  364.0759 9.0 9
  364.09286 15.0 15
//