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MassBank Record: PR303973

Seco-isolariciresinol diglucoside; LC-ESI-QTOF; MS2

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

ACCESSION: PR303973
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-SA NC
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$SPLASH: splash10-01p9-0900000000-3d6e9ee5569c5b7a2291
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  55.01861 23.0 23
  71.04521 37.0 37
  82.47977 19.0 19
  85.03105 87.0 87
  93.06896 42.0 42
  95.04984 37.0 37
  115.03464 23.0 23
  116.88988 48.0 48
  121.06157 74.0 74
  121.06818 33.0 33
  123.04277 46.0 46
  123.07812 26.0 26
  127.03691 28.0 28
  128.04211 27.0 27
  131.04533 63.0 63
  133.01573 23.0 23
  133.06187 109.0 109
  135.08591 20.0 20
  137.05756 1000.0 999
  138.06265 96.0 96
  138.07126 74.0 74
  139.06639 20.0 20
  145.06075 89.0 89
  149.05975 44.0 44
  151.0775 115.0 115
  152.08517 24.0 24
  157.06157 113.0 113
  158.06554 19.0 19
  159.07303 23.0 23
  163.07484 443.0 443
  163.08655 63.0 63
  164.08076 102.0 102
  165.09628 21.0 21
  170.06558 30.0 30
  171.08423 26.0 26
  174.06975 47.0 47
  175.08168 134.0 134
  176.07784 75.0 75
  188.08037 34.0 34
  188.09286 56.0 56
  189.08673 29.0 29
  190.08415 29.0 29
  191.09851 19.0 19
  199.07225 23.0 23
  202.0863 21.0 21
  204.10141 33.0 33
  204.11253 26.0 26
  219.09834 19.0 19
  235.11366 28.0 28
  248.08253 23.0 23
  251.10925 23.0 23
  259.36243 24.0 24
  260.11856 28.0 28
  281.15552 20.0 20
  295.14429 20.0 20
  312.14166 21.0 21
  349.84634 28.0 28
//

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