ACCESSION: MSBNK-RIKEN-PR302788
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$SPLASH: splash10-0ika-0004914000-24e836be92660b910162
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  129.05525 15.0 15
  147.06293 10.0 10
  281.0715 13.0 13
  302.07397 19.0 19
  303.06232 68.0 68
  303.08401 490.0 490
  304.04352 11.0 11
  304.08041 33.0 33
  305.06882 16.0 16
  305.09018 19.0 19
  305.90894 11.0 11
  345.04022 21.0 21
  345.10107 90.0 90
  347.10892 13.0 13
  369.09512 47.0 47
  370.09265 15.0 15
  370.10925 24.0 24
  373.07208 25.0 25
  413.10953 35.0 35
  413.12711 30.0 30
  431.10196 21.0 21
  431.12415 67.0 67
  432.1076 10.0 10
  432.13361 29.0 29
  433.1246 11.0 11
  446.5303 11.0 11
  447.1015 14.0 14
  447.11957 28.0 28
  447.13791 42.0 42
  447.15497 26.0 26
  448.98523 11.0 11
  449.11465 76.0 76
  449.14093 551.0 550
  449.15817 238.0 238
  450.09058 10.0 10
  450.14862 188.0 188
  451.14832 62.0 62
  461.42255 13.0 13
  465.11392 59.0 59
  465.13943 229.0 229
  466.06937 13.0 13
  466.14536 106.0 106
  467.13684 12.0 12
  471.12164 12.0 12
  473.12616 13.0 13
  489.14008 52.0 52
  489.16483 16.0 16
  491.17377 11.0 11
  492.15363 15.0 15
  492.16956 13.0 13
  521.13391 36.0 36
  540.125 13.0 13
  557.15918 16.0 16
  557.18207 20.0 20
  569.89307 15.0 15
  571.97418 18.0 18
  575.16425 25.0 25
  575.19427 10.0 10
  576.16809 55.0 55
  576.20972 11.0 11
  577.16559 17.0 17
  593.18298 49.0 49
  593.21777 12.0 12
  594.17523 39.0 39
  594.19989 22.0 22
  595.20734 15.0 15
  611.09186 14.0 14
  611.1228 16.0 16
  611.19922 1000.0 999
//