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MassBank Record: PR302780

Datiscetin-3-O-rutinoside; LC-ESI-QTOF; MS2

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

ACCESSION: PR302780
RECORD_TITLE: Datiscetin-3-O-rutinoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Datiscetin-3-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.522
CH$SMILES: CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=CC=C3O)C(O)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
CH$LINK: INCHIKEY BJJCTXDEJUWVIC-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 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 4.09625
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 595.1657467

PK$SPLASH: splash10-000i-1190000000-835d57b5b126b4f33530
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  69.59039 33.0 33
  71.00103 59.0 59
  71.04636 172.0 172
  71.05111 46.0 46
  83.05184 29.0 29
  85.02412 22.0 22
  85.02988 25.0 25
  86.03844 22.0 22
  97.02012 38.0 38
  103.04189 53.0 53
  105.033 25.0 25
  107.04721 37.0 37
  111.0011 38.0 38
  111.0126 34.0 34
  121.02826 44.0 44
  137.02513 25.0 25
  140.36746 25.0 25
  145.0695 29.0 29
  147.02982 24.0 24
  147.04019 34.0 34
  153.01428 121.0 121
  157.03145 22.0 22
  165.0174 80.0 80
  189.06696 37.0 37
  212.95554 66.0 66
  213.0461 74.0 74
  213.0546 63.0 63
  213.06851 36.0 36
  225.06401 96.0 96
  231.05794 112.0 112
  231.07536 280.0 280
  232.08026 26.0 26
  241.02382 30.0 30
  241.04587 172.0 172
  241.06857 26.0 26
  242.05141 28.0 28
  242.06197 24.0 24
  243.04439 38.0 38
  258.06219 84.0 84
  259.06332 41.0 41
  269.04489 132.0 132
  283.02582 74.0 74
  287.01636 29.0 29
  287.03195 168.0 168
  287.04279 562.0 561
  287.05737 1000.0 999
  288.00775 36.0 36
  288.02969 38.0 38
  288.05035 65.0 65
  288.06323 179.0 179
  288.07254 51.0 51
  289.05167 30.0 30
  329.07538 22.0 22
//

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