ACCESSION: MSBNK-RIKEN-PR308966
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 389.12419

PK$SPLASH: splash10-004i-0190000000-baa17144d68bb6a4ede4
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  95.03586 20.0 2
  131.03117 21.0 2
  141.06213 30.0 3
  141.07368 21.0 2
  143.04788 317.0 33
  144.04401 18.0 2
  145.02841 19.0 2
  157.0677 102.0 11
  159.0782 118.0 12
  159.09358 19.0 2
  161.03941 23.0 2
  167.04552 24.0 3
  181.06108 50.0 5
  182.06865 23.0 2
  182.07797 42.0 4
  183.07219 41.0 4
  183.07993 40.0 4
  183.09076 19.0 2
  184.05875 44.0 5
  185.05429 281.0 30
  185.06224 362.0 38
  185.07933 17.0 2
  186.06531 33.0 3
  211.06853 18.0 2
  212.05257 19.0 2
  225.06216 48.0 5
  226.06924 20.0 2
  227.06984 9486.0 999
  227.23396 18.0 2
  228.07307 1448.0 152
  228.10625 20.0 2
  229.07234 87.0 9
  229.08896 22.0 2
  242.09041 23.0 2
  246.14317 25.0 3
  269.07748 24.0 3
  270.07611 19.0 2
  388.11935 23.0 2
  389.11984 517.0 54
  389.14545 47.0 5
//