ACCESSION: MSBNK-RIKEN-PR302984
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$SPLASH: splash10-002r-0922000000-66daaeadbe79d385037f
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  53.04041 39.0 39
  71.04796 43.0 43
  71.05388 17.0 17
  85.02676 94.0 94
  127.03968 126.0 126
  133.06241 26.0 26
  137.02206 23.0 23
  137.05846 1000.0 999
  138.05301 16.0 16
  138.06044 41.0 41
  138.06821 14.0 14
  139.03105 19.0 19
  139.0676 17.0 17
  145.04739 22.0 22
  151.03372 37.0 37
  151.06691 27.0 27
  156.12849 16.0 16
  162.06714 17.0 17
  169.03313 17.0 17
  169.04655 17.0 17
  177.02666 15.0 15
  177.05115 24.0 24
  179.0435 34.0 34
  179.06845 827.0 826
  179.08902 47.0 47
  180.06999 63.0 63
  180.08539 35.0 35
  181.04623 16.0 16
  181.07523 24.0 24
  183.97198 16.0 16
  185.35553 15.0 15
  193.0416 16.0 16
  193.05051 24.0 24
  193.06151 15.0 15
  194.04372 21.0 21
  203.06595 20.0 20
  215.31 20.0 20
  219.0677 230.0 230
  220.05591 13.0 13
  237.07655 40.0 40
  247.06313 16.0 16
  249.07886 20.0 20
  265.06076 23.0 23
  272.09494 16.0 16
  273.08835 26.0 26
  274.07959 16.0 16
  287.09189 97.0 97
  289.1012 17.0 17
  296.06927 28.0 28
  298.09888 25.0 25
  305.10193 212.0 212
  306.10818 26.0 26
  306.15295 15.0 15
  309.0885 19.0 19
  311.07748 16.0 16
  311.09225 86.0 86
  313.37708 16.0 16
  319.1058 20.0 20
  325.07361 16.0 16
  329.10797 47.0 47
  330.10675 16.0 16
  337.10806 20.0 20
  354.08118 23.0 23
  371.1062 48.0 48
  379.12827 23.0 23
  380.15173 24.0 24
  389.09296 16.0 16
  395.11786 22.0 22
  395.1282 61.0 61
  397.1012 13.0 13
  397.13351 79.0 79
  398.142 16.0 16
  403.12845 57.0 57
  407.1113 18.0 18
  410.1424 28.0 28
  410.15256 13.0 13
  415.14413 20.0 20
  415.16962 24.0 24
  433.15106 42.0 42
  445.14905 16.0 16
  492.51733 19.0 19
  506.1384 13.0 13
//