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MassBank Record: PR303249

isorhamnetin-3-O-galactoside-6''-rhamnoside; LC-ESI-QTOF; MS2

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

ACCESSION: PR303249
RECORD_TITLE: isorhamnetin-3-O-galactoside-6''-rhamnoside; 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$NAME: isorhamnetin-3-O-galactoside-6''-rhamnoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C28H32O16
CH$EXACT_MASS: 624.548
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28-/m0/s1
CH$LINK: INCHIKEY UIDGLYUNOUKLBM-ZLADREHTSA-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 4.171433
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 625.1763114

PK$SPLASH: splash10-00or-0009407000-bc169978b6b9fafd1bd8
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  129.05222 33.0 33
  316.98734 20.0 20
  317.03137 26.0 26
  317.06558 1000.0 999
  318.0242 11.0 11
  318.06274 97.0 97
  318.07614 66.0 66
  319.06491 19.0 19
  319.08673 13.0 13
  320.06332 8.0 8
  321.32391 8.0 8
  327.84177 11.0 11
  338.66434 22.0 22
  342.98743 13.0 13
  402.41046 12.0 12
  460.63974 12.0 12
  463.12164 35.0 35
  464.1185 20.0 20
  470.26703 9.0 9
  474.36798 10.0 10
  479.11188 447.0 447
  480.11011 83.0 83
  480.13504 42.0 42
  480.97559 13.0 13
  481.13254 8.0 8
  482.12607 9.0 9
  485.49579 12.0 12
  527.46411 13.0 13
  594.23639 8.0 8
  625.03998 13.0 13
  625.06763 12.0 12
  625.12811 38.0 38
  625.17529 773.0 772
  625.19116 312.0 312
//

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