ACCESSION: MSBNK-RIKEN-PR308759
RECORD_TITLE: Swertiamarin; 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$NAME: Swertiamarin
CH$COMPOUND_CLASS: Glycosyl compounds
CH$FORMULA: C₁₆H₂₂O₁₀
CH$EXACT_MASS: 374.342
CH$SMILES: OCC1OC(OC2OC=C3C(=O)OCCC3(O)C2C=C)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2
CH$LINK: INCHIKEY HEYZWPRKKUGDCR-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 3.2
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 419.1195

PK$SPLASH: splash10-004i-1900100000-97edb0dad4a97c5ceaca
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  59.01027 21.0 8
  59.01654 30.0 12
  71.01193 94.0 37
  85.03016 20.0 8
  87.01177 33.0 13
  87.04407 20.0 8
  89.02322 666.0 265
  95.01278 18.0 7
  97.0328 25.0 10
  101.02398 84.0 33
  101.03139 36.0 14
  113.02336 170.0 68
  119.03422 360.0 143
  131.03336 33.0 13
  141.01791 493.0 196
  142.02155 38.0 15
  143.03035 60.0 24
  143.03682 49.0 19
  143.04382 19.0 8
  144.04256 30.0 12
  147.04034 19.0 8
  149.04037 46.0 18
  149.05887 20.0 8
  149.06474 18.0 7
  154.27499 18.0 7
  161.04494 200.0 79
  161.05789 42.0 17
  161.87761 22.0 9
  163.04932 27.0 11
  175.04346 23.0 9
  179.05498 2515.0 999
  180.05103 18.0 7
  180.06145 20.0 8
  181.05365 19.0 8
  181.06171 25.0 10
  211.0641 21.0 8
  212.0713 20.0 8
  235.06044 20.0 8
  266.75742 25.0 10
  355.10223 38.0 15
  356.09641 18.0 7
  373.10669 84.0 33
  375.48792 20.0 8
  418.94757 19.0 8
  419.11749 616.0 245
//