ACCESSION: MSBNK-RIKEN-PR307950
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$SPLASH: splash10-08fr-0900000000-7810e470d9bf54e6210c
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  93.03198 46.0 46
  105.02989 121.0 121
  105.0347 68.0 68
  107.04522 41.0 41
  109.0292 80.0 80
  121.0218 77.0 77
  121.03027 62.0 62
  122.03001 55.0 55
  122.04038 57.0 57
  130.03987 64.0 64
  131.04636 116.0 116
  132.02435 55.0 55
  132.05301 41.0 41
  134.03297 82.0 82
  137.02254 46.0 46
  143.05231 130.0 130
  144.05788 41.0 41
  145.07101 57.0 57
  146.03641 118.0 118
  147.04208 159.0 159
  158.03552 237.0 237
  158.15504 75.0 75
  159.04164 1000.0 999
  160.04034 139.0 139
  160.05128 572.0 571
  160.06392 57.0 57
  161.04752 41.0 41
  161.06081 843.0 842
  173.06424 62.0 62
  175.04321 41.0 41
  175.0666 41.0 41
  187.03871 46.0 46
  198.06282 57.0 57
//