ACCESSION: MSBNK-RIKEN-PR302939
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: registered in RIKEN PlaSMA

CH$NAME: Dihydrohesperetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid O-glycosides
CH$FORMULA: C₂₈H₃₆O₁₅
CH$EXACT_MASS: 612.581
CH$SMILES: COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O)C=C1
CH$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/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-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 5.073534
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 613.2126969

PK$SPLASH: splash10-0w29-0002923000-a870af6bf2fc91167c08
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  97.35881 17.0 17
  137.0537 19.0 19
  147.06894 25.0 25
  179.05699 19.0 19
  180.07423 22.0 22
  219.06528 15.0 15
  289.09872 36.0 36
  305.07916 54.0 54
  305.09753 287.0 287
  305.11517 133.0 133
  306.10406 139.0 139
  325.15472 16.0 16
  329.09555 41.0 41
  347.09531 19.0 19
  347.10977 72.0 72
  348.11243 18.0 18
  371.10791 25.0 25
  371.11975 21.0 21
  371.17316 18.0 18
  397.1463 22.0 22
  415.08801 16.0 16
  415.13196 73.0 73
  415.14404 47.0 47
  416.1395 14.0 14
  417.14871 15.0 15
  433.05371 21.0 21
  433.12549 51.0 51
  433.14722 91.0 91
  433.17365 32.0 32
  434.12762 52.0 52
  434.16245 19.0 19
  435.16049 17.0 17
  443.6983 17.0 17
  449.12988 68.0 68
  451.11923 83.0 83
  451.15298 963.0 962
  451.17236 549.0 548
  452.15118 292.0 292
  452.17688 108.0 108
  453.16577 65.0 65
  453.18973 16.0 16
  454.16644 41.0 41
  458.15601 23.0 23
  466.11166 35.0 35
  466.16638 14.0 14
  467.13919 76.0 76
  467.15668 204.0 204
  468.15829 108.0 108
  469.15308 20.0 20
  469.18176 27.0 27
  475.12338 17.0 17
  475.15692 54.0 54
  491.15787 19.0 19
  492.1376 17.0 17
  505.16931 26.0 26
  509.15396 22.0 22
  510.16397 37.0 37
  525.15759 24.0 24
  541.17535 65.0 65
  559.15991 17.0 17
  559.20355 26.0 26
  577.15778 52.0 52
  577.1886 130.0 130
  578.14612 23.0 23
  578.19348 68.0 68
  578.20618 26.0 26
  583.23694 17.0 17
  595.19244 125.0 125
  595.21295 87.0 87
  596.21179 51.0 51
  605.39185 27.0 27
  613.05731 19.0 19
  613.10785 17.0 17
  613.14862 26.0 26
  613.18353 227.0 227
  613.22083 1000.0 999
//