ACCESSION: MSBNK-RIKEN-PR308967
RECORD_TITLE: Dihydrostilbene base + 3O, 1carboxy, O-Hex; 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-3

CH$NAME: Dihydrostilbene base + 3O, 1carboxy, O-Hex
CH$COMPOUND_CLASS: Stilbene glycosides
CH$FORMULA: C₂₁H₂₄O₁₀
CH$EXACT_MASS: 436.413
CH$SMILES: O=C(O)C=2C(OC1OC(CO)C(O)C(O)C1(O))=CC=CC=2CC(O)C3=CC=C(O)C=C3
CH$IUPAC: InChI=1S/C21H24O10/c22-9-15-17(25)18(26)19(27)21(31-15)30-14-3-1-2-11(16(14)20(28)29)8-13(24)10-4-6-12(23)7-5-10/h1-7,13,15,17-19,21-27H,8-9H2,(H,28,29)
CH$LINK: INCHIKEY QZJRBIBADSCJKO-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.81
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 435.1288

PK$SPLASH: splash10-0079-0390800000-316bc6587710893974e0
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  75.13596 20.0 3
  81.0323 79.0 12
  109.03137 20.0 3
  122.03711 25.0 4
  123.04294 1648.0 259
  123.92468 22.0 3
  124.04552 143.0 22
  149.02107 131.0 21
  150.02556 29.0 5
  159.47522 19.0 3
  166.02339 19.0 3
  166.0325 25.0 4
  167.02661 20.0 3
  179.04059 24.0 4
  185.05119 19.0 3
  185.06172 58.0 9
  186.06052 18.0 3
  187.07976 19.0 3
  211.07547 24.0 4
  229.08556 2909.0 457
  229.10716 28.0 4
  230.09007 492.0 77
  255.06456 566.0 89
  256.06268 52.0 8
  256.07516 103.0 16
  262.34753 20.0 3
  267.63742 20.0 3
  273.07602 1974.0 310
  273.17813 24.0 4
  274.06766 41.0 6
  274.08627 228.0 36
  274.10129 19.0 3
  275.07996 18.0 3
  297.0686 25.0 4
  314.08435 19.0 3
  320.53253 18.0 3
  328.07443 23.0 4
  344.18198 20.0 3
  363.44635 23.0 4
  383.60629 21.0 3
  435.06827 22.0 3
  435.12833 6361.0 999
//