ACCESSION: MSBNK-RIKEN-PR310448
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: Annotation level-1

CH$NAME: Seco-isolariciresinol diglucoside
CH$COMPOUND_CLASS: Lignols
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 3.67
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 687.28586

PK$SPLASH: splash10-01tj-0429011000-5a5f8f006080c97e52b8
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  120.93275 25.0 26
  121.06242 38.0 39
  123.08362 17.0 17
  126.86012 24.0 25
  127.03551 25.0 26
  127.04878 30.0 31
  131.04163 30.0 31
  133.06441 81.0 83
  135.08751 26.0 27
  137.06097 514.0 529
  138.0683 97.0 100
  145.05022 37.0 38
  147.0874 34.0 35
  149.06601 18.0 19
  151.07047 20.0 21
  151.0757 53.0 55
  163.06023 45.0 46
  163.07788 282.0 290
  176.07872 48.0 49
  177.05388 33.0 34
  189.08925 77.0 79
  193.08739 24.0 25
  194.09856 23.0 24
  203.0947 37.0 38
  203.11295 43.0 44
  206.09831 39.0 40
  207.09492 17.0 17
  207.10623 34.0 35
  208.11967 26.0 27
  219.10458 129.0 133
  220.10266 20.0 21
  220.11362 26.0 27
  231.11179 17.0 17
  239.12195 31.0 32
  244.2916 22.0 23
  265.12469 20.0 21
  273.10553 22.0 23
  276.9964 20.0 21
  293.11627 23.0 24
  295.11307 52.0 53
  295.13031 168.0 173
  296.12732 33.0 34
  298.16162 45.0 46
  314.30728 17.0 17
  325.10428 17.0 17
  325.11435 18.0 19
  325.17407 17.0 17
  326.13968 25.0 26
  327.1037 20.0 21
  327.1304 32.0 33
  327.15979 971.0 999
  328.155 27.0 28
  328.16797 48.0 49
  328.18222 51.0 52
  329.16449 33.0 34
  334.73132 27.0 28
  339.15656 29.0 30
  344.16086 108.0 111
  344.16931 42.0 43
  345.14417 23.0 24
  345.1694 650.0 669
  345.18573 127.0 131
  346.17825 138.0 142
  351.16028 20.0 21
  355.15585 17.0 17
  363.10516 25.0 26
  363.18188 525.0 540
  363.85236 20.0 21
  364.1709 17.0 17
  364.19016 59.0 61
  364.20602 17.0 17
  365.18307 43.0 44
  367.15421 24.0 25
  369.16382 21.0 22
  385.71057 18.0 19
  409.15753 17.0 17
  441.18924 17.0 17
  471.19797 20.0 21
  506.19568 97.0 100
  506.20816 41.0 42
  507.21783 61.0 63
  524.22565 49.0 50
  524.25299 18.0 19
  524.93878 19.0 20
  525.22632 39.0 40
  525.24359 136.0 140
  526.24274 17.0 17
  526.25952 24.0 25
  539.01917 20.0 21
  686.26666 85.0 87
  686.28821 170.0 175
  687.26312 133.0 137
  687.28259 79.0 81
  687.31537 122.0 126
//