ACCESSION: MSBNK-RIKEN-PR303952
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$SPLASH: splash10-02t9-0096000000-02405887d58d08481c8c
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  205.04784 10.0 10
  205.06523 119.0 119
  205.08241 5.0 5
  206.05931 9.0 9
  206.07379 29.0 29
  215.05658 8.0 8
  232.04622 9.0 9
  233.06136 285.0 285
  233.0842 8.0 8
  234.06509 47.0 47
  235.0663 7.0 7
  235.08646 8.0 8
  246.06137 18.0 18
  246.07043 14.0 14
  261.01639 11.0 11
  261.05371 859.0 858
  262.05539 100.0 100
  262.06644 62.0 62
  263.05716 15.0 15
  263.06842 14.0 14
  274.06021 7.0 7
  275.06012 20.0 20
  288.03622 9.0 9
  289.04791 485.0 485
  290.04663 46.0 46
  290.05951 109.0 109
  291.05588 34.0 34
  291.06647 70.0 70
  291.08102 17.0 17
  292.05676 8.0 8
  292.06476 18.0 18
  293.07172 5.0 5
  303.06738 10.0 10
  304.06754 14.0 14
  304.08633 6.0 6
  305.04279 14.0 14
  317.00455 6.0 6
  317.0441 1000.0 999
  318.03894 74.0 74
  318.05026 208.0 208
  319.05569 45.0 45
  320.05304 12.0 12
  333.03528 8.0 8
  333.05292 6.0 6
  347.04935 101.0 101
  347.06256 131.0 131
  348.05887 43.0 43
  349.05759 11.0 11
//