ACCESSION: MSBNK-RIKEN-PR309176
RECORD_TITLE: Tanegoside (Not validated); 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$NAME: Tanegoside (Not validated)
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C₂₆H₃₄O₁₂
CH$EXACT_MASS: 538.546
CH$SMILES: OC=1C=CC(=CC=1(OC))C4OCC(C(OC2OC(CO)C(O)C(O)C2(O))C3=CC=C(O)C(OC)=C3)C4(CO)
CH$IUPAC: InChI=1S/C26H34O12/c1-34-18-7-12(3-5-16(18)29)24-14(9-27)15(11-36-24)25(13-4-6-17(30)19(8-13)35-2)38-26-23(33)22(32)21(31)20(10-28)37-26/h3-8,14-15,20-33H,9-11H2,1-2H3
CH$LINK: INCHIKEY WMABCPOXSNGIJO-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 3.4
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 583.2044

PK$SPLASH: splash10-004i-0209020000-a1449139bcca8cccbc9e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  165.06506 16.0 76
  179.06554 38.0 182
  195.06424 18.0 86
  196.0632 17.0 81
  327.1073 27.0 129
  327.13425 35.0 167
  328.11688 42.0 201
  375.14453 209.0 999
  376.14639 16.0 76
  537.21301 34.0 163
  583.20312 54.0 258
//