ACCESSION: MSBNK-RIKEN-PR303924
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$SPLASH: splash10-000i-1910000000-ca74490e735da15b9cd4
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  65.03728 7.0 7
  66.04284 11.0 11
  77.03553 9.0 9
  77.04219 5.0 5
  79.05534 25.0 25
  80.05896 6.0 6
  81.06691 5.0 5
  91.05527 81.0 81
  93.03557 10.0 10
  93.07027 14.0 14
  94.04194 236.0 236
  95.05001 21.0 21
  103.05315 9.0 9
  105.07087 7.0 7
  107.04739 31.0 31
  107.055 14.0 14
  108.04807 7.0 7
  108.05656 7.0 7
  109.03 5.0 5
  115.05546 20.0 20
  117.03379 12.0 12
  117.07072 20.0 20
  118.0353 11.0 11
  118.04855 5.0 5
  119.05248 14.0 14
  121.06493 31.0 31
  122.03647 440.0 440
  122.06918 8.0 8
  123.03806 43.0 43
  123.04546 13.0 13
  124.04388 7.0 7
  127.05488 19.0 19
  128.06378 17.0 17
  129.07108 7.0 7
  131.04898 62.0 62
  133.06706 9.0 9
  134.03436 23.0 23
  135.0459 17.0 17
  136.05295 7.0 7
  137.05945 1000.0 999
  138.06305 137.0 137
  139.05882 16.0 16
  145.06525 65.0 65
  146.03816 5.0 5
  146.07039 61.0 61
  146.08769 5.0 5
  147.07478 6.0 6
  149.06049 12.0 12
  151.06963 17.0 17
  151.07544 53.0 53
  152.07404 5.0 5
  157.06137 13.0 13
  157.06844 9.0 9
  158.07675 11.0 11
  159.07268 5.0 5
  160.0854 10.0 10
  161.02284 6.0 6
  161.05548 14.0 14
  161.07127 5.0 5
  162.03056 7.0 7
  162.06735 28.0 28
  165.06505 9.0 9
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  179.07054 5.0 5
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  191.09116 9.0 9
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  192.09058 7.0 7
  201.07259 7.0 7
  202.0784 14.0 14
  203.08788 31.0 31
  209.06407 6.0 6
  215.08797 9.0 9
  216.0965 6.0 6
  218.07602 7.0 7
  219.07234 11.0 11
  219.08525 42.0 42
  220.09042 10.0 10
  221.09372 10.0 10
  231.08258 15.0 15
  232.07452 6.0 6
  232.08179 16.0 16
  232.0976 12.0 12
  233.09923 5.0 5
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  246.0618 7.0 7
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  258.07458 10.0 10
  260.08371 7.0 7
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  274.06302 9.0 9
  275.06445 7.0 7
  276.07709 5.0 5
//