ACCESSION: MSBNK-RIKEN-PR307910
RECORD_TITLE: Secoisolariciresinol diglucoside; 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$NAME: Secoisolariciresinol diglucoside
CH$COMPOUND_CLASS: Lignan glycosides
CH$FORMULA: C₃₂H₄₆O₁₆
CH$EXACT_MASS: 686.704
CH$SMILES: COC1=C(O)C=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1
CH$IUPAC: InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3
CH$LINK: INCHIKEY SBVBJPHMDABKJV-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.664383
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 731.27678825183

PK$SPLASH: splash10-03di-1309000000-c09bc828421cd0c368a4
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  59.01073 35.0 35
  59.01545 8.0 8
  71.01338 19.0 19
  72.00956 8.0 8
  83.01099 13.0 13
  85.02473 9.0 9
  85.03223 7.0 7
  87.00613 14.0 14
  89.02285 145.0 145
  97.02872 10.0 10
  99.00509 20.0 20
  101.02315 150.0 150
  113.02201 107.0 107
  115.04007 13.0 13
  119.03426 78.0 78
  121.03266 13.0 13
  122.03848 17.0 17
  123.04447 7.0 7
  125.02013 6.0 6
  129.02223 8.0 8
  136.05092 14.0 14
  141.0157 7.0 7
  143.04185 6.0 6
  161.05278 7.0 7
  165.05478 54.0 54
  166.05826 17.0 17
  174.06796 6.0 6
  176.08386 8.0 8
  179.07019 19.0 19
  189.09271 10.0 10
  191.07246 9.0 9
  193.09344 7.0 7
  206.09956 8.0 8
  209.07092 5.0 5
  223.09763 7.0 7
  280.54636 5.0 5
  283.10327 5.0 5
  286.11835 6.0 6
  298.13449 8.0 8
  299.12939 14.0 14
  300.12723 6.0 6
  300.13715 10.0 10
  310.12259 9.0 9
  313.14413 49.0 49
  315.11642 10.0 10
  325.13818 24.0 24
  327.61957 6.0 6
  328.12454 12.0 12
  329.1489 6.0 6
  330.1554 8.0 8
  343.15051 97.0 97
  344.16681 14.0 14
  345.16989 7.0 7
  346.13953 48.0 48
  346.15714 17.0 17
  347.14127 25.0 25
  347.15921 31.0 31
  355.15665 5.0 5
  361.16443 1000.0 999
  362.16995 223.0 223
  363.16272 25.0 25
  447.74942 5.0 5
  492.207 8.0 8
  523.21362 112.0 112
  524.2157 25.0 25
  524.23907 13.0 13
  525.2547 6.0 6
  686.26349 8.0 8
//