ACCESSION: MSBNK-RIKEN-PR308813
RECORD_TITLE: Dihydrohesperetin-7-O-neohesperidoside; 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$NAME: Dihydrohesperetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Chalcones
CH$FORMULA: C₂₈H₃₆O₁₅
CH$EXACT_MASS: 612.581
CH$SMILES: COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1
CH$IUPAC: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3
CH$LINK: INCHIKEY ITVGXXMINPYUHD-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 5.07
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 611.19814

PK$SPLASH: splash10-03di-0215109000-3f8642b0196b553e648e
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  101.02076 79.0 6
  119.03422 27.0 2
  125.02172 1276.0 103
  126.02003 22.0 2
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  135.0414 19.0 2
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  150.99194 20.0 2
  151.00557 32.0 3
  152.00027 42.0 3
  152.00958 157.0 13
  156.60669 20.0 2
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  162.03084 24.0 2
  164.06407 24.0 2
  165.00999 21.0 2
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  167.03252 143.0 12
  172.08838 20.0 2
  172.621 21.0 2
  173.90576 20.0 2
  174.9976 20.0 2
  177.0594 23.0 2
  179.03123 155.0 12
  179.89828 29.0 2
  181.05229 33.0 3
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  190.02716 54.0 4
  195.3604 27.0 2
  199.0759 69.0 6
  200.08394 18.0 1
  201.0564 36.0 3
  201.99402 21.0 2
  202.05373 38.0 3
  202.07243 51.0 4
  204.03969 26.0 2
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  216.06895 29.0 2
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  611.19855 12396.0 999
  611.25189 23.0 2
//