ACCESSION: MSBNK-RIKEN-PR309255
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-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-1

CH$NAME: Isorhamnetin-3-O-galactoside-6''-rhamnoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₈H₃₂O₁₆
CH$EXACT_MASS: 624.548
CH$SMILES: O=C3C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC4=CC(O)=CC(O)=C34)C=5C=CC(O)=C(OC)C=5
CH$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
CH$LINK: INCHIKEY UIDGLYUNOUKLBM-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 4.2
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 623.16176

PK$SPLASH: splash10-00xr-0029007000-4e1e1ada0709aaacafc0
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  50.60501 33.0 3
  90.13152 23.0 2
  97.78532 20.0 2
  116.11033 40.0 4
  123.46427 30.0 3
  123.6258 51.0 4
  129.72743 23.0 2
  144.55391 28.0 2
  150.99744 50.0 4
  151.00681 109.0 10
  162.24406 19.0 2
  163.00609 18.0 2
  169.0125 18.0 2
  171.93243 22.0 2
  178.98834 18.0 2
  179.00595 37.0 3
  186.52449 20.0 2
  190.99329 19.0 2
  193.01027 29.0 3
  196.7603 23.0 2
  199.0397 27.0 2
  204.03508 48.0 4
  205.0495 32.0 3
  211.35263 45.0 4
  219.62712 22.0 2
  228.03554 20.0 2
  241.51517 31.0 3
  243.02687 81.0 7
  243.04037 27.0 2
  244.03145 69.0 6
  252.7334 20.0 2
  254.00087 18.0 2
  254.02309 27.0 2
  255.02214 66.0 6
  255.03252 275.0 24
  257.04382 48.0 4
  259.0571 53.0 5
  259.08521 19.0 2
  259.42825 22.0 2
  260.39261 21.0 2
  269.04865 24.0 2
  270.00839 25.0 2
  270.0213 28.0 2
  271.01004 61.0 5
  271.02567 195.0 17
  272.00275 29.0 3
  272.03275 253.0 22
  272.04861 23.0 2
  273.02621 27.0 2
  273.03894 23.0 2
  285.02625 26.0 2
  285.04056 64.0 6
  286.04047 63.0 6
  287.04556 74.0 6
  287.06247 21.0 2
  287.15433 33.0 3
  289.0712 25.0 2
  290.94504 33.0 3
  299.0159 1145.0 100
  300.02609 1330.0 116
  300.28534 20.0 2
  301.02032 69.0 6
  301.03256 215.0 19
  302.03226 24.0 2
  304.02664 27.0 2
  304.28284 23.0 2
  305.83725 24.0 2
  313.01294 20.0 2
  313.06519 57.0 5
  313.35687 21.0 2
  314.04044 1710.0 150
  314.07181 19.0 2
  314.56561 29.0 3
  315.04977 7561.0 662
  315.11584 25.0 2
  316.05368 1321.0 116
  317.05731 362.0 32
  318.06641 27.0 2
  319.89279 18.0 2
  328.05887 30.0 3
  338.77328 19.0 2
  356.56039 18.0 2
  357.05847 52.0 5
  358.04935 18.0 2
  358.06406 22.0 2
  360.27109 48.0 4
  381.52448 26.0 2
  411.26834 18.0 2
  431.03314 24.0 2
  432.90906 23.0 2
  436.24536 24.0 2
  450.90359 19.0 2
  452.08963 24.0 2
  459.09119 24.0 2
  466.26605 29.0 3
  469.84528 20.0 2
  474.71445 21.0 2
  503.14545 21.0 2
  532.98016 37.0 3
  617.51721 26.0 2
  622.26093 18.0 2
  622.79272 24.0 2
  623.01483 27.0 2
  623.16113 11407.0 999
  623.21338 53.0 5
//