ACCESSION: MSBNK-RIKEN-PR308716
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: Annotation level-1

CH$NAME: trans-piceid
CH$COMPOUND_CLASS: Stilbene glycosides
CH$FORMULA: C₂₀H₂₂O₈
CH$EXACT_MASS: 390.388
CH$SMILES: OC1=CC=C(C=C1)C=CC3=CC(O)=CC(OC2OC(CO)C(O)C(O)C2(O))=C3
CH$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
CH$LINK: INCHIKEY HSTZMXCBWJGKHG-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 4.04
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 435.12967

PK$SPLASH: splash10-004i-0093000000-6787646a22d8a28f6472
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  71.01534 18.0 3
  125.52228 20.0 4
  129.26064 22.0 4
  135.99652 18.0 3
  143.05435 30.0 6
  144.05116 22.0 4
  157.0696 19.0 4
  159.08316 75.0 14
  161.05817 21.0 4
  183.07446 32.0 6
  185.05815 86.0 16
  185.0667 20.0 4
  186.06085 58.0 11
  223.0762 25.0 5
  225.05876 22.0 4
  225.07224 22.0 4
  226.05438 28.0 5
  226.06285 21.0 4
  227.06992 5292.0 999
  228.07292 598.0 113
  229.0808 70.0 13
  230.07536 39.0 7
  270.08237 20.0 4
  315.72571 29.0 5
  389.12161 1484.0 280
  390.10669 51.0 10
  390.12634 356.0 67
  390.15186 23.0 4
  391.11942 19.0 4
  391.13565 20.0 4
  391.80423 20.0 4
  391.8783 18.0 3
  393.11899 19.0 4
  393.86578 18.0 3
  435.13196 126.0 24
//