ACCESSION: MSBNK-RIKEN-PR307948
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$SPLASH: splash10-03fr-0900000000-d4cfe9713f4f7e9cf5f3
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  106.03098 19.0 19
  109.02323 22.0 22
  110.03001 18.0 18
  115.0663 12.0 12
  121.03008 81.0 81
  121.06665 14.0 14
  122.03192 138.0 138
  122.03831 55.0 55
  123.03327 17.0 17
  136.0551 12.0 12
  137.05501 30.0 30
  137.06392 12.0 12
  147.04181 68.0 68
  149.0547 15.0 15
  151.03412 15.0 15
  158.03508 40.0 40
  158.04572 19.0 19
  159.02921 19.0 19
  159.04507 196.0 196
  160.05193 1000.0 999
  161.05223 122.0 122
  161.05931 143.0 143
  162.03694 14.0 14
  162.05299 19.0 19
  162.06319 29.0 29
  163.02487 12.0 12
  163.0435 17.0 17
  163.07904 26.0 26
  173.05934 122.0 122
  173.06854 32.0 32
  174.06656 155.0 155
  174.08002 19.0 19
  175.07333 455.0 455
  175.08978 13.0 13
  176.04509 19.0 19
  176.07201 55.0 55
  176.08304 14.0 14
  177.05042 21.0 21
  178.03793 15.0 15
  178.06169 460.0 460
  179.06557 65.0 65
  179.8483 14.0 14
  180.0677 16.0 16
  189.0556 18.0 18
  192.07544 192.0 192
  193.07983 75.0 75
  193.0894 48.0 48
  208.07819 15.0 15
  239.49905 12.0 12
  255.06587 15.0 15
  281.08234 14.0 14
  316.12543 12.0 12
  329.10535 15.0 15
  329.15262 15.0 15
//