ACCESSION: MSBNK-RIKEN-PR306981
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: 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$SMILES: COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$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
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.16575
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 623.16175854783

PK$SPLASH: splash10-006t-0191000000-510ab2dc6b6fcd87a174
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  107.01551 24.0 24
  119.04965 7.0 7
  123.04996 17.0 17
  124.01789 9.0 9
  125.03526 5.0 5
  135.00415 12.0 12
  136.01225 5.0 5
  141.03041 8.0 8
  145.0305 19.0 19
  146.03236 6.0 6
  151.00394 39.0 39
  153.00174 6.0 6
  155.05272 6.0 6
  159.04549 6.0 6
  160.23091 9.0 9
  161.01944 20.0 20
  162.00151 6.0 6
  162.03264 6.0 6
  165.02376 6.0 6
  167.04173 6.0 6
  167.05179 13.0 13
  171.04019 6.0 6
  171.04729 10.0 10
  171.0537 8.0 8
  172.50075 6.0 6
  173.02689 7.0 7
  174.03302 5.0 5
  182.03252 9.0 9
  183.04417 13.0 13
  184.04533 16.0 16
  185.01651 8.0 8
  186.02991 8.0 8
  186.90742 5.0 5
  187.03981 8.0 8
  189.01979 6.0 6
  199.00198 6.0 6
  199.04066 61.0 61
  200.03688 19.0 19
  200.18013 6.0 6
  201.04144 11.0 11
  203.03252 13.0 13
  208.19324 6.0 6
  211.04988 8.0 8
  212.04242 8.0 8
  215.03737 13.0 13
  216.04178 11.0 11
  217.58633 9.0 9
  219.07152 5.0 5
  225.0179 6.0 6
  227.03697 149.0 149
  228.03476 8.0 8
  229.01154 5.0 5
  230.01184 9.0 9
  240.03333 5.0 5
  241.21803 10.0 10
  242.02333 59.0 59
  243.02902 445.0 445
  244.03027 72.0 72
  245.0349 27.0 27
  254.03163 6.0 6
  255.02646 267.0 267
  255.78618 9.0 9
  256.03409 78.0 78
  257.04697 136.0 136
  258.0416 11.0 11
  259.05951 12.0 12
  267.5549 6.0 6
  270.01642 35.0 35
  270.02985 7.0 7
  270.76923 8.0 8
  271.02338 637.0 636
  272.01355 21.0 21
  272.02609 105.0 105
  272.03574 105.0 105
  272.05002 16.0 16
  272.33823 9.0 9
  272.48474 5.0 5
  272.97986 18.0 18
  273.02692 6.0 6
  273.04391 6.0 6
  279.99164 9.0 9
  285.03439 137.0 137
  285.05099 46.0 46
  286.04068 24.0 24
  287.05978 16.0 16
  299.01852 1000.0 999
  299.24225 8.0 8
  300.02295 416.0 416
  301.02786 50.0 50
  303.04352 6.0 6
  314.03976 99.0 99
  315.03574 19.0 19
  315.05026 53.0 53
  315.09439 8.0 8
  316.04065 21.0 21
  316.05746 12.0 12
  317.05194 11.0 11
  321.04086 6.0 6
  369.11972 8.0 8
  386.74182 6.0 6
//