ACCESSION: MSBNK-RIKEN-PR307952
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$SPLASH: splash10-004i-0709000000-44567ec1e392d6b62651
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  92.02375 9.0 9
  122.03448 13.0 13
  123.03647 11.0 11
  123.0435 12.0 12
  135.03906 9.0 9
  137.06258 8.0 8
  142.9165 11.0 11
  147.03752 14.0 14
  147.04588 22.0 22
  148.04483 11.0 11
  148.05356 10.0 10
  149.05428 11.0 11
  149.062 9.0 9
  151.04333 15.0 15
  158.03497 58.0 58
  159.05101 8.0 8
  160.05069 264.0 264
  161.05351 29.0 29
  161.06198 27.0 27
  162.06696 9.0 9
  162.59402 8.0 8
  173.06174 46.0 46
  174.0652 46.0 46
  175.07486 107.0 107
  176.04128 8.0 8
  176.07742 21.0 21
  178.06056 123.0 123
  178.07143 20.0 20
  179.05905 9.0 9
  188.41666 10.0 10
  189.09056 8.0 8
  192.06821 31.0 31
  192.07767 96.0 96
  193.07231 8.0 8
  193.08514 24.0 24
  193.09326 24.0 24
  213.04477 9.0 9
  213.05841 9.0 9
  227.03839 12.0 12
  283.1127 9.0 9
  296.10602 8.0 8
  298.77045 10.0 10
  299.08975 9.0 9
  314.11429 10.0 10
  314.13574 11.0 11
  329.13824 1000.0 999
  329.35489 8.0 8
  330.13715 162.0 162
  330.14752 118.0 118
  331.13416 9.0 9
  331.1467 25.0 25
  358.12799 8.0 8
  359.09988 13.0 13
  359.12579 15.0 15
  359.14771 51.0 51
//