ACCESSION: MSBNK-RIKEN-PR302796
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$SPLASH: splash10-0ufr-1930000000-6abd824bbe08d64783df
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  57.03255 53.0 53
  71.04931 103.0 103
  85.02386 74.0 74
  85.03233 121.0 121
  103.06014 37.0 37
  110.06985 29.0 29
  112.24712 27.0 27
  117.02517 39.0 39
  117.03413 53.0 53
  119.05481 71.0 71
  121.03135 48.0 48
  127.03424 40.0 40
  129.04871 40.0 40
  135.04662 37.0 37
  137.05879 50.0 50
  145.02124 132.0 132
  149.0658 35.0 35
  151.08044 29.0 29
  152.99814 29.0 29
  153.01495 1000.0 999
  165.01898 90.0 90
  177.01294 106.0 106
  177.0209 82.0 82
  177.0531 233.0 233
  177.06053 384.0 384
  179.02618 72.0 72
  179.03883 34.0 34
  189.01657 58.0 58
  191.03317 39.0 39
  195.02748 43.0 43
  195.0394 35.0 35
  195.34203 27.0 27
  196.03001 47.0 47
  197.04431 42.0 42
  203.03267 68.0 68
  203.0433 47.0 47
  207.02637 34.0 34
  214.21062 39.0 39
  215.29449 31.0 31
  219.00934 76.0 76
  219.02664 76.0 76
  219.04262 53.0 53
  243.0206 45.0 45
  245.03719 119.0 119
  245.05002 27.0 27
  246.04977 29.0 29
  253.0495 53.0 53
  255.04784 34.0 34
  261.03146 82.0 82
  264.09372 32.0 32
  280.07043 35.0 35
  285.08093 87.0 87
  293.1633 39.0 39
  303.08472 34.0 34
  303.09351 103.0 103
  318.00479 34.0 34
  361.49979 47.0 47
//