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MassBank Record: MSBNK-RIKEN-PR307925

Secoisolariciresinol diglucoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR307925
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$SPLASH: splash10-03di-1309010000-b97a01eae947a191c7ba
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  59.01147 62.0 62
  71.00917 20.0 20
  71.01499 26.0 26
  73.02665 13.0 13
  85.02946 19.0 19
  87.00692 10.0 10
  89.02393 123.0 123
  99.00508 9.0 9
  101.02287 174.0 174
  102.02787 7.0 7
  111.04536 5.0 5
  112.01593 5.0 5
  113.02283 52.0 52
  119.03381 48.0 48
  122.03529 22.0 22
  124.01248 6.0 6
  129.02306 5.0 5
  134.06926 5.0 5
  136.0554 13.0 13
  143.02779 5.0 5
  143.03775 8.0 8
  144.03877 6.0 6
  161.06316 8.0 8
  165.05237 74.0 74
  165.06264 19.0 19
  166.00246 5.0 5
  166.05705 25.0 25
  174.97972 7.0 7
  178.05516 7.0 7
  179.06932 23.0 23
  188.08182 6.0 6
  191.07091 13.0 13
  193.07814 9.0 9
  201.68378 7.0 7
  202.97226 5.0 5
  206.09377 6.0 6
  237.11943 9.0 9
  313.10925 7.0 7
  313.13797 15.0 15
  313.15479 16.0 16
  315.11978 8.0 8
  316.12527 7.0 7
  325.13272 17.0 17
  325.14804 31.0 31
  326.15024 9.0 9
  328.13293 24.0 24
  329.13458 19.0 19
  332.12543 11.0 11
  343.14954 32.0 32
  343.16171 14.0 14
  344.16672 20.0 20
  346.13318 42.0 42
  346.15137 44.0 44
  347.14169 43.0 43
  347.15683 18.0 18
  348.05011 7.0 7
  348.15988 12.0 12
  361.13556 10.0 10
  361.16434 1000.0 999
  361.20355 7.0 7
  362.16614 175.0 175
  363.16788 28.0 28
  364.16678 5.0 5
  389.16324 6.0 6
  389.17542 6.0 6
  507.18768 5.0 5
  523.22083 161.0 161
  524.21442 9.0 9
  524.2384 13.0 13
  525.21393 7.0 7
  685.27728 6.0 6
//

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