ACCESSION: MSBNK-RIKEN-PR303921
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$SPLASH: splash10-000i-1910000000-1ea44c94024c556cb278
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  66.05225 6.0 6
  77.03563 9.0 9
  77.04192 13.0 13
  79.05203 35.0 35
  79.05955 10.0 10
  82.07009 9.0 9
  90.04323 7.0 7
  91.05297 50.0 50
  94.04141 186.0 186
  95.04462 11.0 11
  103.05566 21.0 21
  105.0321 9.0 9
  105.0682 9.0 9
  106.03878 14.0 14
  107.04649 24.0 24
  107.05837 12.0 12
  108.05674 27.0 27
  109.06191 6.0 6
  109.06878 6.0 6
  115.05222 16.0 16
  116.05936 9.0 9
  117.07412 22.0 22
  119.05125 11.0 11
  121.05897 22.0 22
  121.06682 14.0 14
  122.0366 452.0 452
  123.04269 40.0 40
  127.04079 6.0 6
  128.06116 6.0 6
  128.07347 5.0 5
  129.06906 9.0 9
  131.0466 28.0 28
  131.05515 8.0 8
  132.0358 8.0 8
  133.09499 6.0 6
  135.04346 38.0 38
  136.05135 30.0 30
  137.03662 7.0 7
  137.05977 1000.0 999
  137.07968 8.0 8
  138.06157 129.0 129
  139.05884 6.0 6
  141.07315 12.0 12
  145.06612 20.0 20
  146.07211 54.0 54
  146.08061 16.0 16
  147.03923 6.0 6
  147.07448 21.0 21
  147.08272 7.0 7
  148.06737 5.0 5
  149.0584 39.0 39
  150.03203 7.0 7
  151.07635 97.0 97
  152.05901 5.0 5
  153.09398 5.0 5
  157.07088 5.0 5
  158.07115 8.0 8
  160.08765 17.0 17
  162.05855 13.0 13
  173.05943 11.0 11
  174.07043 5.0 5
  176.0843 6.0 6
  178.07765 9.0 9
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  188.08864 5.0 5
  189.06975 7.0 7
  191.08206 17.0 17
  192.5551 5.0 5
  202.07758 24.0 24
  203.08049 21.0 21
  204.09688 8.0 8
  205.06325 14.0 14
  205.10326 9.0 9
  215.0878 7.0 7
  216.09081 11.0 11
  218.06947 9.0 9
  219.07701 18.0 18
  219.08995 15.0 15
  219.09833 7.0 7
  220.08969 27.0 27
  221.08342 9.0 9
  222.07626 6.0 6
  222.10712 8.0 8
  231.08073 14.0 14
  232.07986 9.0 9
  232.10269 9.0 9
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  234.10117 6.0 6
  245.09436 12.0 12
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  249.10208 9.0 9
  261.0795 5.0 5
  261.0903 8.0 8
  274.0946 8.0 8
//