ACCESSION: MSBNK-RIKEN-PR303970
RECORD_TITLE: Seco-isolariciresinol 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$NAME: Seco-isolariciresinol diglucoside
CH$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 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 3.670633
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 687.2858619

PK$SPLASH: splash10-01tj-0429011000-4b7f96b7ae3b8c9bc93a
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  120.93275 26.0 26
  121.06242 39.0 39
  123.08362 18.0 18
  126.86012 25.0 25
  127.03551 26.0 26
  127.04878 31.0 31
  131.04163 31.0 31
  133.06441 83.0 83
  135.08751 27.0 27
  137.06097 529.0 528
  138.0683 100.0 100
  145.05022 38.0 38
  147.0874 35.0 35
  149.06601 19.0 19
  151.07047 21.0 21
  151.0757 55.0 55
  163.06023 46.0 46
  163.07788 290.0 290
  176.07872 49.0 49
  177.05388 34.0 34
  189.08925 79.0 79
  193.08739 25.0 25
  194.09856 24.0 24
  203.0947 38.0 38
  203.11295 44.0 44
  206.09831 40.0 40
  207.09492 18.0 18
  207.10623 35.0 35
  208.11967 27.0 27
  219.10458 133.0 133
  220.10266 21.0 21
  220.11362 27.0 27
  231.11179 18.0 18
  239.12195 32.0 32
  244.2916 23.0 23
  265.12469 21.0 21
  273.10553 23.0 23
  276.9964 21.0 21
  293.11627 24.0 24
  295.11307 54.0 54
  295.13031 173.0 173
  296.12732 34.0 34
  298.16162 46.0 46
  314.30728 18.0 18
  325.10428 18.0 18
  325.11435 19.0 19
  325.17407 18.0 18
  326.13968 26.0 26
  327.1037 21.0 21
  327.1304 33.0 33
  327.15979 1000.0 999
  328.155 28.0 28
  328.16797 49.0 49
  328.18222 53.0 53
  329.16449 34.0 34
  334.73132 28.0 28
  339.15656 30.0 30
  344.16086 111.0 111
  344.16931 43.0 43
  345.14417 24.0 24
  345.1694 669.0 668
  345.18573 131.0 131
  346.17825 142.0 142
  351.16028 21.0 21
  355.15585 18.0 18
  363.10516 26.0 26
  363.18188 541.0 540
  363.85236 21.0 21
  364.1709 18.0 18
  364.19016 61.0 61
  364.20602 18.0 18
  365.18307 44.0 44
  367.15421 25.0 25
  369.16382 22.0 22
  385.71057 19.0 19
  409.15753 18.0 18
  441.18924 18.0 18
  471.19797 21.0 21
  506.19568 100.0 100
  506.20816 42.0 42
  507.21783 63.0 63
  524.22565 50.0 50
  524.25299 19.0 19
  524.93878 20.0 20
  525.22632 40.0 40
  525.24359 140.0 140
  526.24274 18.0 18
  526.25952 25.0 25
  539.01917 21.0 21
  686.26666 88.0 88
  686.28821 175.0 175
  687.26312 137.0 137
  687.28259 81.0 81
  687.31537 126.0 126
//