ACCESSION: MSBNK-RIKEN-PR303978
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$SPLASH: splash10-002k-0419011000-7c8fa9e4108b270e4d59
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  85.02736 43.0 43
  121.06237 50.0 50
  123.07852 43.0 43
  127.0401 32.0 32
  132.04521 58.0 58
  133.05801 37.0 37
  133.0656 182.0 182
  137.05907 855.0 854
  145.04958 200.0 200
  147.07085 54.0 54
  149.05627 59.0 59
  151.07539 113.0 113
  152.07216 48.0 48
  157.07539 80.0 80
  162.03242 39.0 39
  163.06009 35.0 35
  163.07388 391.0 391
  163.40279 37.0 37
  164.07574 65.0 65
  176.09084 33.0 33
  189.08205 35.0 35
  189.09029 46.0 46
  189.64874 71.0 71
  190.09703 33.0 33
  191.11627 32.0 32
  193.08731 32.0 32
  194.07661 45.0 45
  194.09306 96.0 96
  194.09975 32.0 32
  206.07901 65.0 65
  206.09113 39.0 39
  207.06702 45.0 45
  207.09995 50.0 50
  218.09181 37.0 37
  219.09988 102.0 102
  220.09669 72.0 72
  220.1066 61.0 61
  221.11188 50.0 50
  233.11192 52.0 52
  235.10448 56.0 56
  239.13138 41.0 41
  263.11075 46.0 46
  277.11432 52.0 52
  294.91589 39.0 39
  295.12408 56.0 56
  295.13785 280.0 280
  296.12048 30.0 30
  296.13235 95.0 95
  296.18658 45.0 45
  317.14438 33.0 33
  323.11819 39.0 39
  325.12402 128.0 128
  326.14374 69.0 69
  327.14224 341.0 341
  327.15237 709.0 708
  327.1658 492.0 492
  327.1813 61.0 61
  327.56262 72.0 72
  328.1329 37.0 37
  328.15305 197.0 197
  328.16699 282.0 282
  329.15274 32.0 32
  329.16397 39.0 39
  332.69656 32.0 32
  337.16348 33.0 33
  337.54065 91.0 91
  338.14984 61.0 61
  342.14761 71.0 71
  343.16522 32.0 32
  344.15622 91.0 91
  344.16766 139.0 139
  345.16574 1000.0 999
  345.18134 486.0 486
  346.1777 312.0 312
  347.16449 43.0 43
  347.18079 33.0 33
  349.66995 32.0 32
  353.14563 61.0 61
  355.14325 39.0 39
  359.21521 33.0 33
  363.17899 429.0 429
  363.19519 87.0 87
  364.17371 59.0 59
  364.18643 135.0 135
  365.17474 41.0 41
  365.19064 48.0 48
  369.16632 35.0 35
  411.18784 32.0 32
  411.37033 35.0 35
  471.22 32.0 32
  506.20877 76.0 76
  506.22391 82.0 82
  507.21405 63.0 63
  524.2301 87.0 87
  524.24957 37.0 37
  525.15411 41.0 41
  525.22382 69.0 69
  525.25366 186.0 186
  526.24408 54.0 54
  686.27606 219.0 219
  687.23706 41.0 41
  687.28253 534.0 533
//