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MassBank Record: MSBNK-RIKEN-PR309334

Smiglaside C (Not validated); LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR309334
RECORD_TITLE: Smiglaside C (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$NAME: Smiglaside C (Not validated)
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C38H44O20
CH$EXACT_MASS: 820.75
CH$SMILES: O=C(OCC3OC(OC1OC(COC(=O)C)C(OC(=O)C)C(O)C1(OC(=O)C))(CO)C(OC(=O)C=CC=2C=CC(O)=C(OC)C=2)C3(O))C=CC4=CC=C(O)C(OC)=C4
CH$IUPAC: InChI=1S/C38H44O20/c1-19(40)51-17-29-34(53-20(2)41)33(48)35(54-21(3)42)37(55-29)58-38(18-39)36(56-31(46)13-9-23-7-11-25(44)27(15-23)50-5)32(47)28(57-38)16-52-30(45)12-8-22-6-10-24(43)26(14-22)49-4/h6-15,28-29,32-37,39,43-44,47-48H,16-18H2,1-5H3
CH$LINK: INCHIKEY VIYLZUDAAGEJSD-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 6.05
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 819.235

PK$SPLASH: splash10-014i-0500010190-4a8c3ed4a0bc1e56f9bb
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  149.05186 16.0 18
  149.05885 57.0 64
  160.02716 21.0 24
  161.02116 47.0 53
  175.03947 334.0 376
  189.06161 23.0 26
  193.05159 17.0 19
  217.05022 17.0 19
  245.05025 18.0 20
  247.05777 20.0 23
  272.05093 17.0 19
  320.10129 18.0 20
  339.10602 29.0 33
  420.34421 20.0 23
  460.7226 19.0 21
  463.11844 23.0 26
  513.12341 16.0 18
  520.52759 18.0 20
  523.15118 18.0 20
  541.15564 34.0 38
  559.13885 16.0 18
  559.15369 20.0 23
  583.17401 16.0 18
  601.17352 32.0 36
  602.30914 23.0 26
  622.99487 19.0 21
  718.21588 17.0 19
  759.16559 23.0 26
  759.21228 55.0 62
  777.21423 34.0 38
  777.24817 16.0 18
  778.21362 17.0 19
  780.23212 17.0 19
  819.23364 887.0 999
  819.31757 20.0 23
//

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