ACCESSION: MSBNK-RIKEN-PR307940
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$SPLASH: splash10-03fr-0900000000-e3b50962b38e604c6b76
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  121.02889 37.0 37
  122.03391 45.0 45
  123.03812 12.0 12
  134.03645 15.0 15
  136.01535 12.0 12
  136.04617 38.0 38
  136.05475 12.0 12
  137.05899 15.0 15
  140.06708 20.0 20
  143.04483 38.0 38
  146.06671 12.0 12
  147.04034 48.0 48
  151.03577 12.0 12
  158.03712 74.0 74
  158.04819 15.0 15
  159.04169 203.0 203
  159.05299 54.0 54
  160.05156 1000.0 999
  161.056 222.0 222
  162.05827 12.0 12
  162.06851 26.0 26
  163.03763 12.0 12
  165.0531 26.0 26
  173.0545 11.0 11
  173.06194 42.0 42
  174.06935 187.0 187
  175.05812 11.0 11
  175.0759 591.0 590
  176.04253 17.0 17
  176.04825 20.0 20
  176.05635 12.0 12
  176.07936 67.0 67
  177.05121 53.0 53
  177.06056 18.0 18
  177.08171 10.0 10
  178.06314 502.0 501
  184.26228 12.0 12
  192.07678 177.0 177
  193.04532 12.0 12
  193.08525 51.0 51
  241.056 12.0 12
  261.21964 11.0 11
  267.07812 13.0 13
  296.06119 12.0 12
  312.08041 12.0 12
  330.13885 10.0 10
//