ACCESSION: MSBNK-RIKEN-PR308739
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 405.15549

PK$SPLASH: splash10-004i-0509000000-7c5537a35e791fff28eb
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  111.00763 18.0 18
  124.18452 23.0 23
  147.04025 20.0 20
  160.04549 74.0 75
  160.05338 79.0 80
  161.05453 68.0 69
  162.05513 21.0 21
  175.04562 25.0 25
  175.0735 145.0 147
  175.08585 20.0 20
  177.05925 23.0 23
  177.07985 26.0 26
  178.05542 94.0 95
  178.07123 21.0 21
  179.06317 23.0 23
  192.0652 25.0 25
  192.07834 99.0 100
  192.0894 37.0 37
  193.08881 18.0 18
  261.13495 19.0 19
  299.11249 26.0 26
  314.12485 19.0 19
  329.13876 987.0 999
  330.146 159.0 161
  331.1398 35.0 35
  359.13049 18.0 18
  359.1489 163.0 165
  359.1701 20.0 20
  360.1618 23.0 23
  405.15582 20.0 20
//