ACCESSION: MSBNK-RIKEN-PR302769
RECORD_TITLE: Hesperetin-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$NAME: Hesperetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₈H₃₄O₁₅
CH$EXACT_MASS: 610.565
CH$SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: INCHIKEY ARGKVCXINMKCAZ-UZRWAPQLSA-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 4.589867
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 611.1970468

PK$SPLASH: splash10-0udi-0319601000-f34602b844ed9074b9c2
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  69.24443 13.0 13
  85.01231 16.0 16
  85.02669 112.0 112
  129.06442 22.0 22
  135.04822 28.0 28
  147.06618 13.0 13
  151.07227 29.0 29
  151.07863 34.0 34
  153.01198 40.0 40
  166.0777 19.0 19
  177.05605 188.0 188
  177.06529 22.0 22
  178.05511 17.0 17
  178.06201 19.0 19
  180.06302 22.0 22
  189.01492 25.0 25
  195.00583 15.0 15
  195.02049 67.0 67
  195.03294 159.0 159
  195.64424 13.0 13
  196.82471 34.0 34
  207.84283 18.0 18
  215.03699 19.0 19
  219.03407 60.0 60
  220.04088 14.0 14
  231.03815 13.0 13
  245.04208 31.0 31
  254.42239 13.0 13
  263.04797 28.0 28
  263.06482 15.0 15
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  279.04739 19.0 19
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  294.55331 19.0 19
  299.08319 13.0 13
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  303.01978 20.0 20
  303.04926 48.0 48
  303.06732 162.0 162
  303.08667 1000.0 999
  303.11548 19.0 19
  304.08075 39.0 39
  304.0929 140.0 140
  304.10858 24.0 24
  315.0867 32.0 32
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  345.09781 32.0 32
  345.11047 22.0 22
  345.82358 13.0 13
  346.103 15.0 15
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  369.09006 19.0 19
  369.11224 37.0 37
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  389.08347 27.0 27
  389.09949 15.0 15
  389.12036 13.0 13
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  447.12921 58.0 58
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  449.12854 125.0 125
  449.14685 255.0 255
  450.15109 63.0 63
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  465.12057 49.0 49
  465.13748 109.0 109
  466.14276 34.0 34
  468.14453 13.0 13
  473.15158 19.0 19
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  611.17389 54.0 54
  611.19934 250.0 250
  611.242 20.0 20
//