ACCESSION: MSBNK-RIKEN-PR308318
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 435.12967055183

PK$SPLASH: splash10-002u-0920000000-00737c5c8dce39b1e13b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  77.04112 25.0 25
  93.03568 48.0 48
  117.03042 23.0 23
  135.08023 26.0 26
  141.06645 113.0 113
  141.07602 30.0 30
  143.0477 782.0 781
  144.05435 216.0 216
  145.03493 33.0 33
  146.03143 23.0 23
  155.08485 23.0 23
  157.06128 101.0 101
  157.07011 53.0 53
  159.07643 98.0 98
  159.0844 59.0 59
  165.07372 30.0 30
  181.06061 87.0 87
  181.07452 55.0 55
  182.06093 23.0 23
  182.0724 166.0 166
  183.06808 20.0 20
  183.07857 194.0 194
  184.04974 50.0 50
  184.05902 30.0 30
  184.07349 25.0 25
  184.09004 25.0 25
  185.05974 1000.0 999
  186.06587 238.0 238
  187.06691 26.0 26
  188.06902 25.0 25
  212.049 68.0 68
  225.05843 108.0 108
  227.05899 173.0 173
  227.07294 562.0 561
  228.06543 25.0 25
  228.07303 69.0 69
//