ACCESSION: MSBNK-RIKEN-PR304251
RECORD_TITLE: trans-piceid; 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$NAME: trans-piceid
CH$COMPOUND_CLASS: Stilbene glycosides
CH$FORMULA: C₂₀H₂₂O₈
CH$EXACT_MASS: 390.388
CH$SMILES: OCC1O[C@@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)C(O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16?,17-,18+,19?,20-/m1/s1
CH$LINK: INCHIKEY HSTZMXCBWJGKHG-GHHIHIOFSA-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 POSITIVE
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 4.04955
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 391.1387441

PK$SPLASH: splash10-0a4i-1900000000-18f2ba94acb501252217
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  61.03279 234.0 234
  68.99575 140.0 140
  85.03095 105.0 105
  91.0465 187.0 187
  97.02806 99.0 99
  107.04842 1000.0 999
  107.0555 421.0 421
  108.05488 298.0 298
  119.04769 105.0 105
  129.07591 152.0 152
  129.87183 135.0 135
  131.04553 117.0 117
  136.04971 181.0 181
  144.052 135.0 135
  145.07124 105.0 105
  155.08864 135.0 135
  159.08833 158.0 158
  164.05045 117.0 117
  165.06325 99.0 99
  165.06891 333.0 333
  166.63916 111.0 111
  167.76445 240.0 240
  176.05794 140.0 140
  178.07951 117.0 117
  181.06578 298.0 298
  183.07513 123.0 123
  185.05794 111.0 111
  186.06711 129.0 129
  192.06039 117.0 117
  199.08511 152.0 152
  209.05258 123.0 123
  211.08147 140.0 140
  228.09863 199.0 199
//