ACCESSION: MSBNK-RIKEN-PR310418
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$SMILES: OCC1OC(OC2=CC(C=CC3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1O
CH$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 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 4.05
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 391.13874

PK$SPLASH: splash10-004i-0190000000-261c720ec5c4028eaadf
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  91.05471 21.0 22
  107.04331 18.0 19
  111.04057 47.0 50
  119.04569 37.0 39
  127.03419 18.0 19
  135.04387 25.0 26
  135.05733 18.0 19
  143.57822 19.0 20
  164.28233 27.0 29
  173.09459 27.0 29
  181.06508 29.0 31
  183.07883 51.0 54
  195.08493 18.0 19
  199.07594 24.0 25
  202.08104 17.0 18
  209.05257 24.0 25
  211.07893 50.0 53
  213.05321 21.0 22
  227.06638 17.0 18
  227.07884 21.0 22
  228.07787 251.0 265
  229.08603 946.0 999
  230.08302 98.0 103
  230.09818 41.0 43
  232.09863 20.0 21
  241.09085 39.0 41
  253.08629 62.0 65
  271.09509 56.0 59
  271.10648 20.0 21
  295.09442 27.0 29
  319.08652 21.0 22
  355.09705 20.0 21
  355.12744 19.0 20
  390.12997 18.0 19
  391.15906 18.0 19
//