MassBank Record: MSBNK-RIKEN-PR306859
ACCESSION: MSBNK-RIKEN-PR306859
RECORD_TITLE: Cyanidin-3-O-sophoroside; 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$NAME: Cyanidin-3-O-sophoroside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C27H31O16+
CH$EXACT_MASS: 611.529
CH$SMILES: OCC1OC(OC2C(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1
CH$LINK: INCHIKEY
SXYMMDGPXYVCER-UHFFFAOYSA-O
AC$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.786217
AC$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-2H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 609.14555981576
PK$SPLASH: splash10-001i-0091000000-f109cad87b70b2a56eb1
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
109.02874 8.0 8
126.01866 11.0 11
147.0045 8.0 8
148.00954 10.0 10
149.01411 7.0 7
149.02176 8.0 8
151.05287 10.0 10
151.08463 16.0 16
173.02051 7.0 7
184.11621 6.0 6
185.06139 8.0 8
188.05029 13.0 13
189.01842 8.0 8
196.04797 7.0 7
204.02959 10.0 10
226.03598 13.0 13
227.03432 13.0 13
229.00859 6.0 6
239.03766 13.0 13
240.04184 44.0 44
242.05885 7.0 7
255.02089 29.0 29
255.05229 6.0 6
256.03485 14.0 14
267.02808 12.0 12
269.04108 7.0 7
279.8967 16.0 16
283.0249 9.0 9
283.03604 6.0 6
283.06696 18.0 18
284.02936 1000.0 999
285.03699 186.0 186
285.0603 10.0 10
286.03012 14.0 14
286.0488 14.0 14
295.05978 8.0 8
295.07785 9.0 9
297.03745 7.0 7
309.03131 19.0 19
309.04269 13.0 13
311.05563 21.0 21
323.04507 17.0 17
327.05417 6.0 6
339.03894 22.0 22
339.0582 26.0 26
340.0563 7.0 7
351.03363 14.0 14
351.04614 15.0 15
351.06058 6.0 6
426.97675 6.0 6
429.08765 7.0 7
//