MassBank Record: MSBNK-RIKEN-PR310524
ACCESSION: MSBNK-RIKEN-PR310524
RECORD_TITLE: Petunidin-3-O-beta-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: Annotation level-1
CH$NAME: Petunidin-3-O-beta-glucoside
CH$COMPOUND_CLASS: Anthocyanidin O-glycosides
CH$FORMULA: C22H23O12+
CH$EXACT_MASS: 479.414
CH$SMILES: COC1=CC(=CC(O)=C1O)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(O)=CC(O)=C2
CH$IUPAC: InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1
CH$LINK: INCHIKEY
CCQDWIRWKWIUKK-UHFFFAOYSA-O
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.21
AC$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]+
MS$FOCUSED_ION: PRECURSOR_M/Z 479.11785
PK$SPLASH: splash10-014i-0009200000-44dba0ad201ba000676a
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
65.56966 21.0 3
121.02899 39.0 6
145.0643 26.0 4
152.04327 18.0 3
153.01909 177.0 26
184.05002 21.0 3
201.06104 46.0 7
209.34039 18.0 3
209.62286 28.0 4
216.76343 27.0 4
217.05005 37.0 5
220.04585 22.0 3
223.0453 17.0 3
228.03604 19.0 3
228.04321 43.0 6
229.05333 69.0 10
230.13232 17.0 3
230.1666 24.0 4
250.38554 24.0 4
257.04477 75.0 11
270.11935 29.0 4
273.03406 64.0 9
274.03922 91.0 13
274.05243 56.0 8
275.05292 29.0 4
285.00549 18.0 3
285.04156 88.0 13
285.05521 37.0 5
286.03506 19.0 3
287.04449 20.0 3
302.03601 245.0 36
302.04999 206.0 30
303.04291 43.0 6
303.06519 17.0 3
304.0491 30.0 4
304.0611 31.0 5
316.97937 18.0 3
317.01508 70.0 10
317.03503 33.0 5
317.06607 6766.0 999
317.83853 20.0 3
318.00742 41.0 6
318.03143 28.0 4
318.06912 1246.0 184
318.11728 18.0 3
319.05634 25.0 4
319.08014 39.0 6
320.07861 24.0 4
322.42139 18.0 3
322.57327 17.0 3
329.74954 17.0 3
334.06152 18.0 3
359.1001 33.0 5
367.07449 20.0 3
383.08072 21.0 3
437.04874 26.0 4
479.06503 50.0 7
479.08478 154.0 23
479.1214 2178.0 322
479.30365 19.0 3
//