ACCESSION: MSBNK-RIKEN-PR310490
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: Annotation level-1

CH$NAME: Hesperetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavanone O-glycosides
CH$FORMULA: C₂₈H₃₄O₁₅
CH$EXACT_MASS: 610.565
CH$SMILES: COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
CH$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
CH$LINK: INCHIKEY ARGKVCXINMKCAZ-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 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 4.59
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 611.19705

PK$SPLASH: splash10-0udi-0439601000-d2b248d472425c79bc97
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  71.05168 32.0 30
  85.02581 61.0 57
  85.02995 29.0 27
  96.9726 17.0 16
  129.04961 17.0 16
  129.05862 30.0 28
  131.05933 18.0 17
  142.05597 20.0 19
  145.02309 26.0 24
  147.04973 22.0 20
  149.45081 18.0 17
  153.01614 254.0 236
  153.0284 54.0 50
  153.03468 39.0 36
  154.01833 20.0 19
  167.0155 38.0 35
  177.01244 22.0 20
  177.05962 124.0 115
  179.02756 19.0 18
  179.06183 24.0 22
  187.88014 32.0 30
  195.02869 154.0 143
  195.04451 30.0 28
  195.06178 17.0 16
  196.0349 27.0 25
  204.03278 30.0 28
  219.0289 124.0 115
  219.06352 17.0 16
  220.02939 39.0 36
  231.02888 63.0 58
  231.04239 27.0 25
  244.03525 41.0 38
  245.04094 65.0 60
  246.04007 28.0 26
  246.05583 20.0 19
  261.04346 45.0 42
  263.05478 26.0 24
  263.06323 78.0 72
  279.04929 19.0 18
  280.85623 21.0 19
  283.07947 28.0 26
  285.20941 18.0 17
  297.04767 45.0 42
  297.06094 17.0 16
  303.03683 39.0 36
  303.08826 1077.0 999
  303.1257 27.0 25
  304.07294 71.0 66
  304.08762 141.0 131
  305.08401 40.0 37
  305.09528 19.0 18
  311.58545 18.0 17
  315.08591 41.0 38
  327.08551 76.0 70
  345.08005 50.0 46
  345.09567 82.0 76
  346.09525 22.0 20
  369.0994 138.0 128
  369.12698 31.0 29
  370.08755 40.0 37
  371.12296 25.0 23
  395.10696 44.0 41
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  411.02615 20.0 19
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  413.13742 27.0 25
  414.14166 45.0 42
  429.07669 17.0 16
  430.11923 23.0 21
  431.12689 121.0 112
  431.17075 25.0 23
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  433.16144 26.0 24
  449.11819 66.0 61
  449.14676 464.0 430
  449.17896 32.0 30
  450.15375 31.0 29
  451.15588 31.0 29
  455.13589 24.0 22
  465.13174 150.0 139
  465.15295 127.0 118
  466.14615 18.0 17
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  479.14078 28.0 26
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  497.14175 32.0 30
  507.14694 17.0 16
  575.172 41.0 38
  593.17944 45.0 42
  594.16345 18.0 17
  610.1817 23.0 21
  610.61786 18.0 17
  611.09418 20.0 19
  611.19904 252.0 234
//