ACCESSION: MSBNK-RIKEN-PR308306
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$SMILES: OCC1OC(OC2=CC(C=CC3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.042817
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 389.12419124783

PK$SPLASH: splash10-0006-0900000000-0ce9c5247d229a6ba9ec
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  77.03831 12.0 12
  78.98751 18.0 18
  93.03741 12.0 12
  94.0325 14.0 14
  115.05737 25.0 25
  117.03111 148.0 148
  117.0655 18.0 18
  119.04755 85.0 85
  119.05857 13.0 13
  143.04759 1000.0 999
  143.11203 12.0 12
  143.15347 14.0 14
  144.04539 18.0 18
  144.05304 88.0 88
  145.04755 13.0 13
  155.08418 13.0 13
  156.0519 27.0 27
  156.05995 53.0 53
  157.06252 13.0 13
  158.03566 13.0 13
  158.06816 27.0 27
  159.07942 92.0 92
  167.04982 25.0 25
  169.07239 14.0 14
  180.04849 14.0 14
  180.06311 15.0 15
  181.0538 29.0 29
  181.07199 51.0 51
  182.07399 121.0 121
  183.04462 37.0 37
  183.07158 33.0 33
  183.08461 17.0 17
  183.09125 31.0 31
  184.04196 13.0 13
  184.06137 13.0 13
  185.06067 203.0 203
  186.06065 58.0 58
  195.04301 13.0 13
  197.05664 13.0 13
  197.06526 16.0 16
  225.05472 24.0 24
  226.0582 13.0 13
  227.06363 31.0 31
  227.0735 126.0 126
  228.07648 14.0 14
//