ACCESSION: MSBNK-RIKEN-PR302612
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$SPLASH: splash10-00di-0291000000-db742ddb48fc93554428
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  71.05067 48.0 48
  71.05545 11.0 11
  71.43382 17.0 17
  84.97473 12.0 12
  85.0227 19.0 19
  85.02881 51.0 51
  86.03303 12.0 12
  121.06304 14.0 14
  129.05255 75.0 75
  147.04701 17.0 17
  147.06104 13.0 13
  147.07349 11.0 11
  152.03647 20.0 20
  153.0065 14.0 14
  153.01813 28.0 28
  164.73892 13.0 13
  189.04933 19.0 19
  195.02531 32.0 32
  195.03546 85.0 85
  197.03242 46.0 46
  205.01266 23.0 23
  210.3765 16.0 16
  219.02742 62.0 62
  245.04213 34.0 34
  245.05348 19.0 19
  246.04799 18.0 18
  258.05856 15.0 15
  263.04617 17.0 17
  263.05801 48.0 48
  271.05679 137.0 137
  271.07254 51.0 51
  272.06534 34.0 34
  273.01761 16.0 16
  273.04681 25.0 25
  273.0751 1000.0 999
  274.0726 50.0 50
  274.08578 27.0 27
  279.04834 17.0 17
  281.05429 22.0 22
  285.03418 16.0 16
  285.08813 17.0 17
  289.06143 13.0 13
  297.06979 15.0 15
  311.04572 15.0 15
  315.08514 30.0 30
  329.3291 13.0 13
  332.47784 13.0 13
  339.05206 17.0 17
  339.0881 31.0 31
  339.09955 13.0 13
  347.08188 17.0 17
  356.10355 30.0 30
  363.07581 20.0 20
  365.09879 40.0 40
  366.1001 13.0 13
  383.11166 54.0 54
  419.13873 17.0 17
  435.1174 12.0 12
//