ACCESSION: MSBNK-RIKEN-PR310737
RECORD_TITLE: Sinapoylhexoside; 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$NAME: Sinapoylhexoside
CH$COMPOUND_CLASS: Sinapinic acid and derivatives
CH$FORMULA: C₁₇H₂₂O₁₀
CH$EXACT_MASS: 386.353
CH$SMILES: O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2C=C(OC)C(O)=C(OC)C=2
CH$IUPAC: InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3
CH$LINK: INCHIKEY XRKBRPFTFKKHEF-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 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 3.54
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 387.2008

PK$SPLASH: splash10-0aor-2892000000-5bf22d638dac5520152f
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  85.06744 44.0 134
  91.05832 44.0 134
  95.08325 43.0 131
  109.09446 23.0 70
  110.03185 20.0 61
  111.07005 28.0 86
  113.05869 16.0 49
  119.08816 55.0 168
  123.07971 53.0 162
  124.08575 16.0 49
  135.12122 16.0 49
  147.11095 18.0 55
  161.12762 16.0 49
  165.1315 142.0 434
  189.12706 46.0 141
  207.11652 34.0 104
  207.14052 327.0 999
  208.14294 21.0 64
  215.16379 17.0 52
  219.72012 19.0 58
  225.15788 60.0 183
  253.11981 26.0 79
  339.09912 16.0 49
  369.19925 17.0 52
  387.10117 24.0 73
  387.19684 21.0 64
  387.21347 50.0 153
//