ACCESSION: MSBNK-RIKEN-PR306222
RECORD_TITLE: Apigenin-8-C-glucoside; 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$NAME: Apigenin-8-C-glucoside
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: INCHIKEY SGEWCQFRYRRZDC-VPRICQMDSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.964417
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 431.09837034783

PK$SPLASH: splash10-01q9-0194000000-d58655ebe2efcd9fa1aa
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  93.03145 7.0 7
  105.03415 14.0 14
  117.03294 50.0 50
  118.03434 10.0 10
  119.05139 10.0 10
  121.02658 7.0 7
  135.04742 20.0 20
  149.02348 22.0 22
  159.04503 32.0 32
  161.02356 45.0 45
  163.00354 8.0 8
  163.0334 19.0 19
  163.04236 22.0 22
  173.02229 6.0 6
  173.05611 8.0 8
  179.02927 9.0 9
  182.03972 6.0 6
  185.02216 12.0 12
  189.01955 6.0 6
  191.03282 32.0 32
  196.05312 7.0 7
  197.05534 5.0 5
  203.03098 21.0 21
  204.03671 17.0 17
  211.08179 6.0 6
  213.05125 6.0 6
  223.08182 7.0 7
  224.04259 5.0 5
  229.01813 6.0 6
  237.05247 6.0 6
  239.06638 15.0 15
  243.06358 13.0 13
  244.06467 8.0 8
  253.04468 8.0 8
  255.06783 6.0 6
  265.04715 6.0 6
  267.06781 12.0 12
  268.02844 6.0 6
  268.04248 47.0 47
  268.05807 5.0 5
  269.04385 35.0 35
  270.04654 5.0 5
  281.04514 48.0 48
  282.05414 39.0 39
  283.06015 1000.0 999
  284.06271 189.0 189
  285.05319 8.0 8
  285.06683 15.0 15
  285.08362 7.0 7
  293.04837 31.0 31
  294.05191 12.0 12
  295.05801 29.0 29
  309.04578 5.0 5
  311.05469 526.0 525
  312.05789 120.0 120
  313.06308 24.0 24
  323.04263 23.0 23
  323.05969 47.0 47
  323.07373 11.0 11
  324.0444 7.0 7
  324.06287 18.0 18
  341.06711 24.0 24
//