MassBank Record: MSBNK-RIKEN-PR307936
ACCESSION: MSBNK-RIKEN-PR307936
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-e37ec8dd1ed03e379732
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
122.03484 15.0 15
132.05737 12.0 12
143.05052 7.0 7
148.05038 8.0 8
158.03172 9.0 9
159.03802 25.0 25
159.04771 16.0 16
160.05124 256.0 256
161.05856 156.0 156
162.03088 8.0 8
163.03833 7.0 7
163.06589 7.0 7
173.05788 32.0 32
174.05806 9.0 9
174.0665 15.0 15
174.07407 13.0 13
175.07268 144.0 144
176.07751 49.0 49
177.0455 9.0 9
177.05377 13.0 13
178.06212 131.0 131
179.06267 12.0 12
179.07047 15.0 15
192.07408 77.0 77
193.08415 30.0 30
194.04695 9.0 9
224.09595 7.0 7
284.10336 14.0 14
312.13406 8.0 8
329.0965 8.0 8
329.13754 1000.0 999
329.16595 18.0 18
330.11914 15.0 15
330.14096 202.0 202
331.15073 40.0 40
331.17215 7.0 7
332.14294 8.0 8
358.12842 7.0 7
359.1492 24.0 24
//
system version 2.2.6-SNAPSHOT