ACCESSION: MSBNK-RIKEN-PR307917
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$SPLASH: splash10-03di-1309000000-95f89eebe7a76a669b77
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  59.01205 46.0 46
  71.01154 37.0 37
  72.0128 7.0 7
  73.02663 39.0 39
  83.01398 21.0 21
  85.0279 41.0 41
  89.02118 119.0 119
  89.0287 20.0 20
  99.00514 8.0 8
  99.04191 6.0 6
  101.02401 194.0 194
  102.02206 7.0 7
  109.02665 6.0 6
  111.01409 5.0 5
  112.01436 7.0 7
  113.02263 93.0 93
  114.02878 9.0 9
  119.03337 62.0 62
  121.02744 6.0 6
  122.0309 17.0 17
  122.03793 6.0 6
  123.04212 15.0 15
  131.03142 5.0 5
  131.03699 11.0 11
  135.04329 5.0 5
  136.05118 6.0 6
  159.03078 14.0 14
  162.06979 7.0 7
  163.03976 11.0 11
  165.05417 102.0 102
  173.06184 10.0 10
  173.07155 6.0 6
  175.08498 7.0 7
  179.06223 21.0 21
  179.07272 23.0 23
  191.07066 11.0 11
  192.07347 6.0 6
  193.08157 5.0 5
  196.89719 6.0 6
  206.05881 6.0 6
  207.10266 8.0 8
  216.17284 6.0 6
  223.09846 9.0 9
  262.3725 7.0 7
  265.10858 5.0 5
  282.11783 5.0 5
  295.0871 10.0 10
  296.10724 6.0 6
  298.1152 19.0 19
  299.1265 12.0 12
  300.12259 6.0 6
  310.11694 22.0 22
  310.12866 12.0 12
  311.12253 12.0 12
  313.10257 11.0 11
  313.13922 34.0 34
  314.15872 5.0 5
  316.13156 6.0 6
  319.47134 8.0 8
  325.13058 11.0 11
  325.14502 16.0 16
  326.12646 5.0 5
  328.12738 48.0 48
  329.13281 32.0 32
  329.1431 22.0 22
  330.15967 6.0 6
  331.14929 11.0 11
  341.14407 5.0 5
  343.1485 59.0 59
  343.17087 19.0 19
  344.14917 11.0 11
  344.16348 7.0 7
  345.15851 7.0 7
  346.13736 70.0 70
  346.90887 6.0 6
  347.14859 88.0 88
  347.16837 9.0 9
  348.16238 18.0 18
  361.16403 1000.0 999
  362.16821 238.0 238
  363.16968 43.0 43
  366.87836 7.0 7
  370.15155 6.0 6
  373.16171 5.0 5
  403.17108 7.0 7
  412.0213 5.0 5
  443.159 5.0 5
  444.1882 6.0 6
  493.22339 6.0 6
  505.20303 15.0 15
  509.18655 5.0 5
  509.20947 8.0 8
  523.21606 135.0 135
  524.20697 15.0 15
  524.22424 23.0 23
  686.28748 5.0 5
//