ACCESSION: MSBNK-RIKEN-PR303917
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$SPLASH: splash10-000i-0926000000-647b1b1daf9ed74a52c6
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  121.06774 20.0 20
  122.03502 31.0 31
  137.05956 1000.0 999
  138.0638 82.0 82
  139.06734 7.0 7
  145.06773 7.0 7
  146.07283 17.0 17
  147.03976 6.0 6
  147.07832 8.0 8
  149.05492 12.0 12
  149.06306 30.0 30
  150.06369 6.0 6
  151.07521 110.0 110
  152.0806 19.0 19
  161.05949 6.0 6
  163.07379 6.0 6
  165.05661 19.0 19
  175.07365 6.0 6
  177.05545 11.0 11
  177.09039 121.0 121
  178.08388 7.0 7
  178.09457 18.0 18
  179.07124 9.0 9
  187.07414 9.0 9
  189.08644 10.0 10
  189.09282 11.0 11
  191.11183 9.0 9
  193.08542 8.0 8
  201.08635 12.0 12
  203.08565 7.0 7
  217.08278 6.0 6
  219.09789 30.0 30
  220.10384 6.0 6
  235.09364 8.0 8
  235.10893 10.0 10
  237.11214 128.0 128
  238.11467 20.0 20
  245.09111 7.0 7
  245.10165 7.0 7
  246.0999 10.0 10
  249.11737 8.0 8
  262.09869 20.0 20
  263.10544 7.0 7
  273.07913 5.0 5
  273.09442 15.0 15
  274.10236 15.0 15
  277.1218 28.0 28
  290.09927 18.0 18
  291.10107 19.0 19
  292.10672 10.0 10
  295.13095 44.0 44
  305.11743 214.0 214
  306.10947 15.0 15
  306.12357 27.0 27
  306.13715 19.0 19
  307.13409 9.0 9
  308.10745 7.0 7
  323.12906 66.0 66
  324.12689 10.0 10
  324.14166 6.0 6
  337.14383 71.0 71
  338.14505 11.0 11
  355.15344 202.0 202
  356.15118 33.0 33
  356.16641 33.0 33
  357.15341 9.0 9
  372.15805 37.0 37
  373.16321 391.0 391
//