ACCESSION: MSBNK-RIKEN-PR303918
RECORD_TITLE: Arctigenin; 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$NAME: Arctigenin
CH$COMPOUND_CLASS: Dibenzylbutyrolactone lignans
CH$FORMULA: C₂₁H₂₄O₆
CH$EXACT_MASS: 372.417
CH$SMILES: COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)C=C1
CH$IUPAC: InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
CH$LINK: INCHIKEY NQWVSMVXKMHKTF-JKSUJKDBSA-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 6.626317
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 373.1645649

PK$SPLASH: splash10-000i-0910000000-eef52ef7ce68f5506f36
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  91.05539 6.0 6
  109.06676 5.0 5
  121.06517 30.0 30
  122.0362 22.0 22
  136.04468 6.0 6
  137.05984 1000.0 999
  138.06352 95.0 95
  139.06514 14.0 14
  145.06143 6.0 6
  146.07246 43.0 43
  147.0816 10.0 10
  149.05457 13.0 13
  149.06174 22.0 22
  150.06113 5.0 5
  151.07521 90.0 90
  152.07349 6.0 6
  152.08142 16.0 16
  160.08536 7.0 7
  161.05861 7.0 7
  162.06812 10.0 10
  165.05505 20.0 20
  177.05461 18.0 18
  177.09117 102.0 102
  178.09747 12.0 12
  179.07126 6.0 6
  188.07352 6.0 6
  189.08662 6.0 6
  189.09425 10.0 10
  191.10637 23.0 23
  201.09044 7.0 7
  203.10815 9.0 9
  217.08391 6.0 6
  217.09302 5.0 5
  219.10394 11.0 11
  235.11143 10.0 10
  245.09628 22.0 22
  246.10521 13.0 13
  247.10405 6.0 6
  262.10016 16.0 16
  263.10117 7.0 7
  273.10019 10.0 10
  274.09879 27.0 27
  275.10376 11.0 11
  277.1185 7.0 7
  290.0878 12.0 12
  290.09747 6.0 6
  291.1008 15.0 15
  305.11847 34.0 34
  306.12646 16.0 16
  307.09439 5.0 5
  337.13663 5.0 5
//