ACCESSION: MSBNK-RIKEN-PR303922
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$SPLASH: splash10-000i-0926000000-3f83bed20d2710934fa8
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  94.04048 7.0 7
  107.04839 5.0 5
  121.06113 29.0 29
  121.0697 6.0 6
  122.03619 25.0 25
  122.06844 7.0 7
  137.0598 1000.0 999
  138.05603 20.0 20
  138.06369 90.0 90
  139.07181 8.0 8
  145.06184 11.0 11
  146.06633 6.0 6
  146.07448 24.0 24
  147.08073 22.0 22
  149.05861 29.0 29
  149.06773 7.0 7
  151.07452 140.0 140
  152.08351 45.0 45
  163.06845 7.0 7
  165.04988 18.0 18
  165.05804 11.0 11
  174.06558 12.0 12
  177.05614 24.0 24
  177.07765 8.0 8
  177.09081 97.0 97
  178.09494 17.0 17
  191.11061 13.0 13
  201.09351 13.0 13
  202.07164 5.0 5
  203.09995 9.0 9
  204.07867 5.0 5
  205.08867 10.0 10
  219.10576 12.0 12
  220.09111 7.0 7
  221.08842 6.0 6
  231.08282 7.0 7
  235.08534 9.0 9
  235.09804 9.0 9
  235.11049 17.0 17
  236.10379 6.0 6
  237.11224 84.0 84
  238.11491 17.0 17
  245.09195 6.0 6
  245.10294 9.0 9
  246.10855 7.0 7
  261.09741 7.0 7
  262.09897 5.0 5
  263.10577 18.0 18
  263.11749 11.0 11
  264.11121 7.0 7
  273.09537 9.0 9
  274.10046 11.0 11
  275.06659 6.0 6
  275.11191 6.0 6
  277.1188 5.0 5
  290.09576 7.0 7
  291.10043 16.0 16
  295.12305 11.0 11
  295.13312 17.0 17
  295.14322 10.0 10
  296.12497 11.0 11
  296.13654 6.0 6
  305.11786 195.0 195
  306.10471 7.0 7
  306.12292 54.0 54
  307.1232 10.0 10
  322.1188 12.0 12
  323.12503 76.0 76
  324.11984 6.0 6
  324.1319 21.0 21
  324.14798 5.0 5
  337.13834 38.0 38
  337.15451 36.0 36
  338.14273 15.0 15
  338.15427 12.0 12
  355.13815 41.0 41
  355.15323 206.0 206
  356.15051 29.0 29
  356.16275 38.0 38
  357.15417 8.0 8
  372.15179 13.0 13
  372.16489 15.0 15
  373.12537 6.0 6
  373.1636 431.0 431
//