ACCESSION: MSBNK-RIKEN-PR310454
RECORD_TITLE: Gentiopicroside; 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-1

CH$NAME: Gentiopicroside
CH$COMPOUND_CLASS: Glycosyl compounds
CH$FORMULA: C₁₆H₂₀O₉
CH$EXACT_MASS: 356.327
CH$SMILES: OCC1OC(OC2OC=C3C(=O)OCC=C3C2C=C)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2
CH$LINK: INCHIKEY DUAGQYUORDTXOR-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 3.44
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 357.11801

PK$SPLASH: splash10-0002-0900000000-c50f24e939dcb983ba50
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  77.03848 17.0 16
  81.07193 19.0 17
  85.02502 22.0 20
  91.05548 35.0 32
  93.04655 36.0 33
  93.0696 119.0 109
  103.03849 24.0 22
  103.05131 83.0 76
  105.0643 33.0 30
  105.06989 59.0 54
  107.05141 36.0 33
  109.02734 24.0 22
  121.04768 25.0 23
  121.06167 117.0 107
  121.0665 263.0 241
  122.07055 21.0 19
  127.03613 66.0 60
  127.04589 28.0 26
  131.02365 19.0 17
  131.04474 50.0 46
  131.05106 28.0 26
  147.04822 20.0 18
  147.98892 20.0 18
  149.04021 20.0 18
  149.05679 501.0 459
  149.06424 335.0 307
  150.06093 33.0 30
  150.06857 37.0 34
  151.06035 17.0 16
  151.07916 20.0 18
  159.04019 20.0 18
  160.04453 33.0 30
  175.03981 18.0 16
  177.04016 29.0 27
  177.05655 591.0 541
  178.04977 44.0 40
  178.05856 84.0 77
  192.80034 17.0 16
  195.06456 1091.0 999
  196.06564 121.0 111
  197.06282 19.0 17
  197.07167 20.0 18
  321.0899 18.0 16
//