ACCESSION: MSBNK-RIKEN-PR304249
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$SPLASH: splash10-004r-2980000000-634c8c98c0005f2eff0c
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  68.99645 71.0 71
  70.25664 82.0 82
  81.033 46.0 46
  85.02728 285.0 285
  91.03908 65.0 65
  95.04868 54.0 54
  97.02696 82.0 82
  107.04797 185.0 185
  108.05298 245.0 245
  119.04807 326.0 326
  119.05521 84.0 84
  131.0486 46.0 46
  135.04231 649.0 648
  136.05003 68.0 68
  137.05435 73.0 73
  153.07228 49.0 49
  156.12291 62.0 62
  159.04166 82.0 82
  171.04282 54.0 54
  172.04794 62.0 62
  173.05891 62.0 62
  182.07251 106.0 106
  183.07553 114.0 114
  183.08888 122.0 122
  185.45424 46.0 46
  186.07051 52.0 52
  193.06505 95.0 95
  194.07726 49.0 49
  207.0645 49.0 49
  207.08072 79.0 79
  210.06535 174.0 174
  211.06387 52.0 52
  211.07402 136.0 136
  213.05833 152.0 152
  225.08647 46.0 46
  227.06831 103.0 103
  228.07712 473.0 473
  229.08615 1000.0 999
  230.0966 46.0 46
  240.25085 60.0 60
  249.08902 54.0 54
  265.08093 84.0 84
  295.11127 52.0 52
  319.08939 54.0 54
//