ACCESSION: MSBNK-RIKEN-PR302570
RECORD_TITLE: Naringenin-7-O-rutinoside; 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$NAME: Naringenin-7-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₇H₃₂O₁₄
CH$EXACT_MASS: 580.539
CH$SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C[C@H](OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
CH$LINK: INCHIKEY HXTFHSYLYXVTHC-AJHDJQPGSA-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 4.2816
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 581.1864822

PK$SPLASH: splash10-0udi-1940000000-af0a80beff8ea3f207ce
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  71.04546 48.0 48
  85.02749 238.0 238
  107.05096 113.0 113
  113.38522 37.0 37
  123.0444 61.0 61
  147.00713 31.0 31
  147.03955 290.0 290
  147.04944 72.0 72
  152.99423 54.0 54
  153.01711 1000.0 999
  153.02757 170.0 170
  155.02232 39.0 39
  157.0294 63.0 63
  166.02579 46.0 46
  177.0127 44.0 44
  177.02435 33.0 33
  189.0175 52.0 52
  191.03931 35.0 35
  195.022 46.0 46
  195.03319 55.0 55
  197.02887 76.0 76
  203.03607 83.0 83
  219.03084 61.0 61
  229.44186 81.0 81
  231.03282 98.0 98
  245.05064 31.0 31
  246.03859 35.0 35
  259.04797 46.0 46
  271.05634 39.0 39
  272.07108 72.0 72
  273.05948 83.0 83
  273.07767 277.0 277
  274.0629 35.0 35
  274.07129 59.0 59
  275.07852 37.0 37
  297.05188 33.0 33
  337.11264 57.0 57
  365.09796 33.0 33
//