ACCESSION: MSBNK-RIKEN-PR303773
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$SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
CH$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/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1
CH$LINK: INCHIKEY HEYZWPRKKUGDCR-QBXMEVCASA-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 3.1978
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 375.1285734

PK$SPLASH: splash10-004i-0900000000-b0f769a153ccfacc9f38
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  85.02463 30.0 30
  93.06927 51.0 51
  97.02679 100.0 100
  103.03483 21.0 21
  103.06185 23.0 23
  104.05396 20.0 20
  105.06616 39.0 39
  105.07171 29.0 29
  106.07561 33.0 33
  111.08318 19.0 19
  121.06197 20.0 20
  121.0713 50.0 50
  126.91183 26.0 26
  135.04422 22.0 22
  139.07355 196.0 196
  139.08237 34.0 34
  140.06975 21.0 21
  140.07703 20.0 20
  143.03729 46.0 46
  145.05437 18.0 18
  147.04109 97.0 97
  147.05283 84.0 84
  148.00703 21.0 21
  148.04555 18.0 18
  148.05125 17.0 17
  149.06631 31.0 31
  150.06485 19.0 19
  151.08212 36.0 36
  167.07158 115.0 115
  168.07832 20.0 20
  177.05554 1000.0 999
  178.05247 17.0 17
  178.06056 47.0 47
  179.58957 18.0 18
  256.97415 17.0 17
  336.20135 25.0 25
//