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MassBank Record: MSBNK-RIKEN-PR309005

Disinapoyl Hexoside; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR309005
RECORD_TITLE: Disinapoyl Hexoside; 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$NAME: Disinapoyl Hexoside
CH$COMPOUND_CLASS: Sinapinic acid and derivatives
CH$FORMULA: C28H32O14
CH$EXACT_MASS: 592.55
CH$SMILES: O=C(OC2OC(CO)C(O)C(O)C2(OC(=O)C=CC1=CC(OC)=C(O)C(OC)=C1))C=CC=3C=C(OC)C(O)=C(OC)C=3
CH$IUPAC: InChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3
CH$LINK: INCHIKEY KQDOTXAUJBODDM-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 4.62
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 591.1714

PK$SPLASH: splash10-0a4i-0292030000-a3b6875dc607e1d35030
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  164.04933 44.0 195
  179.06233 20.0 89
  190.01648 20.0 89
  190.02794 40.0 178
  190.03638 19.0 84
  205.05234 225.0 999
  206.06197 20.0 89
  208.02397 25.0 111
  223.05133 20.0 89
  223.06212 37.0 164
  224.06537 24.0 107
  273.05154 20.0 89
  277.06973 21.0 93
  278.10956 25.0 111
  289.0632 27.0 120
  290.06625 24.0 107
  301.01968 20.0 89
  331.08362 18.0 80
  349.09418 19.0 84
  350.08905 18.0 80
  350.10532 21.0 93
  367.08881 21.0 93
  479.14099 18.0 80
  483.12073 24.0 107
  506.50034 26.0 115
  573.16827 19.0 84
  573.27527 24.0 107
  591.14227 35.0 155
  591.17456 58.0 258
//

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