ACCESSION: MSBNK-RIKEN-PR304241
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$SPLASH: splash10-004r-1890000000-09626c33cb6340b88091
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  53.04052 77.0 77
  57.03081 47.0 47
  85.02673 88.0 88
  85.9311 38.0 38
  91.05673 45.0 45
  97.02704 45.0 45
  101.02603 38.0 38
  107.05238 120.0 120
  111.0457 77.0 77
  117.02935 45.0 45
  119.04016 81.0 81
  119.04627 144.0 144
  120.06091 41.0 41
  129.04774 45.0 45
  135.03996 309.0 309
  135.0489 167.0 167
  136.0459 269.0 269
  137.05922 43.0 43
  138.2336 63.0 63
  141.07071 79.0 79
  154.06454 45.0 45
  155.08746 38.0 38
  160.05742 38.0 38
  165.05611 47.0 47
  171.03017 59.0 59
  173.0636 41.0 41
  182.07266 43.0 43
  183.07379 43.0 43
  183.08641 54.0 54
  193.06396 41.0 41
  194.06523 43.0 43
  199.07758 54.0 54
  199.85191 63.0 63
  201.08598 38.0 38
  211.06863 212.0 212
  211.08051 84.0 84
  213.03963 47.0 47
  225.08932 95.0 95
  226.0672 38.0 38
  227.06651 45.0 45
  227.07607 65.0 65
  227.08383 45.0 45
  228.07333 275.0 275
  228.08356 169.0 169
  229.0838 1000.0 999
  230.09506 133.0 133
  235.07426 38.0 38
  265.08292 93.0 93
//