ACCESSION: MSBNK-RIKEN-PR303919
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$SPLASH: splash10-000i-1900000000-cd648eb0951690b3c360
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  65.03979 5.0 5
  66.04638 14.0 14
  77.04038 10.0 10
  79.05357 28.0 28
  80.06247 9.0 9
  91.05225 44.0 44
  94.04125 179.0 179
  95.04854 19.0 19
  103.05281 21.0 21
  104.05871 10.0 10
  105.06365 7.0 7
  106.03876 8.0 8
  107.04564 10.0 10
  107.05196 28.0 28
  108.0526 9.0 9
  108.05759 16.0 16
  109.06396 6.0 6
  115.05283 13.0 13
  117.06771 9.0 9
  117.07247 12.0 12
  119.05025 19.0 19
  121.03564 6.0 6
  121.05598 6.0 6
  121.06477 19.0 19
  122.03693 467.0 467
  123.03558 21.0 21
  123.04316 26.0 26
  128.06039 16.0 16
  129.06528 9.0 9
  129.07039 10.0 10
  130.04475 6.0 6
  131.0506 42.0 42
  132.0556 9.0 9
  133.06339 9.0 9
  135.04781 8.0 8
  136.04961 10.0 10
  137.05978 1000.0 999
  138.05309 5.0 5
  138.06416 67.0 67
  145.06535 45.0 45
  146.03223 8.0 8
  146.06317 18.0 18
  146.07401 46.0 46
  147.04253 7.0 7
  147.07408 29.0 29
  147.08478 8.0 8
  149.06114 6.0 6
  151.07532 77.0 77
  157.06638 6.0 6
  160.04015 6.0 6
  160.10118 6.0 6
  161.06046 10.0 10
  162.06911 11.0 11
  174.07083 6.0 6
  175.06982 6.0 6
  177.09517 7.0 7
  189.09404 8.0 8
  190.07706 13.0 13
  191.08086 25.0 25
  202.07896 35.0 35
  202.08658 12.0 12
  203.07866 6.0 6
  205.10466 6.0 6
  207.08258 5.0 5
  215.08826 18.0 18
  216.09682 5.0 5
  218.0757 6.0 6
  219.07851 19.0 19
  219.08972 8.0 8
  220.09232 6.0 6
  231.07445 12.0 12
  231.08881 10.0 10
  232.08386 6.0 6
  245.08801 10.0 10
  245.09865 10.0 10
  247.07375 25.0 25
  248.08327 9.0 9
  260.09128 8.0 8
  278.08966 5.0 5
//