ACCESSION: MSBNK-RIKEN-PR307944
RECORD_TITLE: Lariciresinol; 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$NAME: Lariciresinol
CH$COMPOUND_CLASS: 7,9'-epoxylignans
CH$FORMULA: C₂₀H₂₄O₆
CH$EXACT_MASS: 360.406
CH$SMILES: COC1=C(O)C=CC(CC2COC(C2CO)C2=CC(OC)=C(O)C=C2)=C1
CH$IUPAC: InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3
CH$LINK: INCHIKEY MHXCIKYXNYCMHY-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 4.95795
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 359.15001204783

PK$SPLASH: splash10-004i-0809000000-5f5bd801cf89ff11383a
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  81.03726 17.0 17
  94.03304 9.0 9
  108.01667 9.0 9
  119.05047 8.0 8
  121.02786 35.0 35
  123.04886 16.0 16
  129.02922 8.0 8
  132.06177 9.0 9
  137.06206 22.0 22
  148.05286 10.0 10
  149.04109 8.0 8
  158.03059 18.0 18
  159.04164 65.0 65
  160.05042 149.0 149
  160.06041 18.0 18
  160.16039 9.0 9
  161.05794 19.0 19
  161.06427 10.0 10
  162.05435 9.0 9
  163.04227 8.0 8
  163.07771 11.0 11
  165.0471 8.0 8
  165.05391 8.0 8
  173.06052 54.0 54
  174.05554 10.0 10
  174.06898 54.0 54
  175.07457 138.0 138
  175.22961 7.0 7
  176.03847 9.0 9
  176.04848 10.0 10
  176.06921 11.0 11
  176.07643 12.0 12
  177.0809 9.0 9
  178.05443 37.0 37
  178.06264 127.0 127
  179.17415 7.0 7
  180.06474 8.0 8
  192.07858 158.0 158
  193.08157 66.0 66
  194.05263 7.0 7
  198.98547 13.0 13
  199.07214 8.0 8
  208.06421 10.0 10
  208.0755 9.0 9
  312.83441 8.0 8
  329.13776 1000.0 999
  329.48309 8.0 8
  330.13733 92.0 92
  330.14911 66.0 66
  331.14084 20.0 20
  332.14987 8.0 8
  341.14365 19.0 19
  353.51587 7.0 7
  359.11453 10.0 10
  359.13803 7.0 7
  359.14963 8.0 8
//