ACCESSION: MSBNK-RIKEN-PR309426
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: Annotation level-1

CH$NAME: Lariciresinol
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C₂₀H₂₄O₆
CH$EXACT_MASS: 360.406
CH$SMILES: COC1=CC(CC2COC(C2CO)C2=CC(OC)=C(O)C=C2)=CC=C1O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.96
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 359.15001

PK$SPLASH: splash10-004i-0709000000-c48233a6eded2a6930d0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  122.03484 40.0 15
  132.05737 31.0 12
  143.05052 18.0 7
  148.05038 20.0 8
  158.03172 24.0 9
  159.03802 64.0 25
  159.04771 42.0 16
  160.05124 667.0 255
  161.05856 408.0 156
  162.03088 20.0 8
  163.03833 18.0 7
  163.06589 18.0 7
  173.05788 84.0 32
  174.05806 23.0 9
  174.0665 38.0 15
  174.07407 33.0 13
  175.07268 377.0 144
  176.07751 129.0 49
  177.0455 23.0 9
  177.05377 34.0 13
  178.06212 342.0 131
  179.06267 32.0 12
  179.07047 38.0 15
  192.07408 200.0 77
  193.08415 79.0 30
  194.04695 23.0 9
  224.09595 18.0 7
  284.10336 36.0 14
  312.13406 21.0 8
  329.0965 21.0 8
  329.13754 2609.0 999
  329.16595 47.0 18
  330.11914 40.0 15
  330.14096 527.0 202
  331.15073 104.0 40
  331.17215 18.0 7
  332.14294 21.0 8
  358.12842 19.0 7
  359.1492 62.0 24
//