ACCESSION: MSBNK-RIKEN-PR302781
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$SPLASH: splash10-0fvi-0920000000-dd1c860a4f13017faf09
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  71.04808 45.0 45
  72.37151 27.0 27
  75.03635 34.0 34
  85.01855 48.0 48
  85.02622 125.0 125
  85.03178 43.0 43
  86.03349 54.0 54
  97.02982 50.0 50
  109.0259 29.0 29
  119.05212 29.0 29
  123.04204 30.0 30
  124.05671 37.0 37
  125.06012 46.0 46
  129.05992 29.0 29
  145.02748 112.0 112
  145.0349 125.0 125
  146.02463 40.0 40
  149.10342 27.0 27
  150.06699 35.0 35
  151.03047 29.0 29
  151.06413 35.0 35
  151.07648 56.0 56
  152.67061 29.0 29
  152.9921 34.0 34
  153.00092 94.0 94
  153.01825 764.0 763
  153.02779 204.0 204
  153.0358 40.0 40
  153.06967 27.0 27
  154.01941 38.0 38
  163.04204 40.0 40
  165.02104 435.0 435
  170.7072 27.0 27
  175.07715 50.0 50
  177.05588 1000.0 999
  178.03293 29.0 29
  178.06038 46.0 46
  179.03563 121.0 121
  179.06149 61.0 61
  187.57994 62.0 62
  189.0211 46.0 46
  195.02498 144.0 144
  195.03227 141.0 141
  195.04503 46.0 46
  196.02904 27.0 27
  196.04938 32.0 32
  201.05035 88.0 88
  204.03078 37.0 37
  205.06374 48.0 48
  213.73535 29.0 29
  216.03374 35.0 35
  218.04176 32.0 32
  219.0154 30.0 30
  219.03276 198.0 198
  219.04813 37.0 37
  219.06088 29.0 29
  220.00304 34.0 34
  220.03404 80.0 80
  221.035 40.0 40
  237.47272 29.0 29
  245.0276 72.0 72
  245.05672 32.0 32
  263.0607 89.0 89
  278.06073 35.0 35
  279.03409 58.0 58
  287.07214 43.0 43
  303.07816 42.0 42
  303.0986 78.0 78
  304.09982 40.0 40
  305.08636 129.0 129
  341.1069 27.0 27
  341.75912 45.0 45
  381.09045 27.0 27
//