ACCESSION: MSBNK-RIKEN-PR310478
RECORD_TITLE: Apigenin-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$NAME: Apigenin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavone O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₄
CH$EXACT_MASS: 578.523
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3
CH$LINK: INCHIKEY RPMNUQRUHXIGHK-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 4.34
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 579.17083

PK$SPLASH: splash10-00di-0090020000-321604f22ea5d8765908
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  64.16892 34.0 2
  85.02108 22.0 1
  111.05202 19.0 1
  129.05307 58.0 3
  145.04517 48.0 3
  153.01764 42.0 2
  173.12685 29.0 2
  173.44627 23.0 1
  200.43893 25.0 1
  211.06207 24.0 1
  214.71471 38.0 2
  224.89371 40.0 2
  231.79587 18.0 1
  267.78229 39.0 2
  269.00232 17.0 1
  269.34045 25.0 1
  270.94571 22.0 1
  270.99216 46.0 3
  271.01184 210.0 12
  271.02615 279.0 16
  271.06064 17328.0 999
  271.19202 22.0 1
  271.54218 26.0 1
  271.94055 19.0 1
  272.02728 30.0 2
  272.06381 3453.0 199
  273.02972 24.0 1
  273.06561 438.0 25
  274.06195 20.0 1
  274.21286 19.0 1
  291.70993 17.0 1
  303.02835 18.0 1
  310.56369 18.0 1
  313.07947 32.0 2
  324.67139 30.0 2
  325.08771 22.0 1
  334.08041 23.0 1
  334.83609 33.0 2
  337.06775 29.0 2
  339.38715 57.0 3
  379.06186 19.0 1
  382.7197 22.0 1
  399.10275 18.0 1
  416.11624 18.0 1
  433.1041 84.0 5
  433.12033 383.0 22
  434.11755 152.0 9
  434.13989 30.0 2
  435.11432 17.0 1
  435.13556 23.0 1
  436.13089 35.0 2
  437.80334 21.0 1
  561.15131 24.0 1
  577.01599 24.0 1
  578.18506 18.0 1
  578.71179 30.0 2
  578.74927 23.0 1
  579.06763 60.0 3
  579.09882 21.0 1
  579.11786 52.0 3
  579.17249 5691.0 328
//