ACCESSION: MSBNK-RIKEN-PR304233
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$SPLASH: splash10-004i-0790000000-51f30dc98366119e5ce6
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  71.01839 79.0 79
  86.02804 107.0 107
  91.05196 110.0 110
  107.04884 465.0 465
  111.03979 46.0 46
  119.04148 56.0 56
  119.04726 64.0 64
  120.05654 46.0 46
  121.02782 61.0 61
  123.05 74.0 74
  130.05347 69.0 69
  135.04408 734.0 733
  136.05464 59.0 59
  141.065 43.0 43
  141.07472 102.0 102
  149.02872 46.0 46
  157.06865 51.0 51
  165.06685 54.0 54
  166.07806 56.0 56
  171.04317 51.0 51
  173.09409 74.0 74
  183.08102 51.0 51
  188.08424 51.0 51
  193.05182 64.0 64
  193.05992 90.0 90
  193.07184 51.0 51
  199.06808 46.0 46
  199.08324 43.0 43
  201.09787 49.0 49
  210.03085 49.0 49
  210.05766 72.0 72
  211.06442 56.0 56
  211.07838 223.0 223
  213.05804 51.0 51
  213.08502 51.0 51
  225.08916 46.0 46
  227.06558 240.0 240
  228.05943 51.0 51
  228.07303 396.0 396
  228.08925 207.0 207
  229.06361 66.0 66
  229.08681 1000.0 999
  230.07455 54.0 54
  230.08952 136.0 136
  231.06987 51.0 51
  236.07973 97.0 97
  241.09871 51.0 51
  294.09406 74.0 74
//