ACCESSION: MSBNK-RIKEN-PR303923
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$SPLASH: splash10-000i-0910000000-05d3f357b68bb392df8f
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  91.05554 5.0 5
  117.06729 6.0 6
  121.06369 25.0 25
  122.03344 19.0 19
  137.05896 1000.0 999
  138.06178 91.0 91
  145.05809 11.0 11
  145.06731 8.0 8
  146.06474 6.0 6
  146.07507 20.0 20
  147.08139 11.0 11
  149.04813 6.0 6
  149.0589 30.0 30
  150.06337 11.0 11
  151.07515 105.0 105
  152.08366 10.0 10
  160.09172 7.0 7
  161.0603 13.0 13
  162.06268 6.0 6
  165.05147 7.0 7
  165.05737 9.0 9
  175.07317 8.0 8
  177.04794 9.0 9
  177.05573 23.0 23
  177.09113 79.0 79
  178.09244 9.0 9
  189.09192 16.0 16
  191.09601 7.0 7
  191.10857 18.0 18
  201.09088 18.0 18
  205.08681 9.0 9
  219.1022 9.0 9
  235.10712 7.0 7
  245.09399 19.0 19
  246.09886 9.0 9
  261.08728 7.0 7
  262.10086 9.0 9
  263.10425 16.0 16
  264.11172 7.0 7
  273.0928 17.0 17
  274.09766 23.0 23
  275.08972 8.0 8
  275.1073 12.0 12
  277.11423 10.0 10
  280.10898 5.0 5
  290.08737 11.0 11
  291.08984 12.0 12
  291.10446 9.0 9
  292.10345 6.0 6
  305.10739 22.0 22
  305.12234 16.0 16
  306.12219 23.0 23
  307.09534 5.0 5
//