ACCESSION: MSBNK-RIKEN-PR307657
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: registered in RIKEN PlaSMA

CH$NAME: Swertiamarin
CH$COMPOUND_CLASS: O-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.1978
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 419.119499704

PK$SPLASH: splash10-004i-1900100000-5b39977a5f638b678515
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  59.01027 8.0 8
  59.01654 12.0 12
  71.01193 37.0 37
  85.03016 8.0 8
  87.01177 13.0 13
  87.04407 8.0 8
  89.02322 265.0 265
  95.01278 7.0 7
  97.0328 10.0 10
  101.02398 33.0 33
  101.03139 14.0 14
  113.02336 68.0 68
  119.03422 143.0 143
  131.03336 13.0 13
  141.01791 196.0 196
  142.02155 15.0 15
  143.03035 24.0 24
  143.03682 19.0 19
  143.04382 8.0 8
  144.04256 12.0 12
  147.04034 8.0 8
  149.04037 18.0 18
  149.05887 8.0 8
  149.06474 7.0 7
  154.27499 7.0 7
  161.04494 80.0 80
  161.05789 17.0 17
  161.87761 9.0 9
  163.04932 11.0 11
  175.04346 9.0 9
  179.05498 1000.0 999
  180.05103 7.0 7
  180.06145 8.0 8
  181.05365 8.0 8
  181.06171 10.0 10
  211.0641 8.0 8
  212.0713 8.0 8
  235.06044 8.0 8
  266.75742 10.0 10
  355.10223 15.0 15
  356.09641 7.0 7
  373.10669 33.0 33
  375.48792 8.0 8
  418.94757 8.0 8
  419.11749 245.0 245
//