ACCESSION: MSBNK-RIKEN-PR309006
RECORD_TITLE: Licoagroside B (Not validated); 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$NAME: Licoagroside B (Not validated)
CH$COMPOUND_CLASS: Saccharolipids
CH$FORMULA: C₁₈H₂₄O₁₂
CH$EXACT_MASS: 432.378
CH$SMILES: O=C(O)CC(O)(C)CC(=O)OCC2OC(OC=1C(=O)C=COC=1C)C(O)C(O)C2(O)
CH$IUPAC: InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)
CH$LINK: INCHIKEY WCVUIHQUPRXYKT-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 3.19
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 431.1188

PK$SPLASH: splash10-004j-4900200000-bc7f96e44c383900cfdf
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  59.01159 22.0 30
  86.49413 27.0 37
  97.02753 47.0 64
  97.034 19.0 26
  99.04341 396.0 540
  100.0488 18.0 25
  113.02399 19.0 26
  123.0413 18.0 25
  125.02442 732.0 999
  126.02612 19.0 26
  143.03363 126.0 172
  159.02635 28.0 38
  161.03944 39.0 53
  161.04726 70.0 96
  162.04947 22.0 30
  203.06094 50.0 68
  217.12114 20.0 27
  242.31561 21.0 29
  315.07898 20.0 27
  329.07916 20.0 27
  329.09164 20.0 27
  369.13339 18.0 25
  431.11731 290.0 396
//