MassBank Record: MSBNK-RIKEN-PR307687
ACCESSION: MSBNK-RIKEN-PR307687
RECORD_TITLE: Cyanidin 3-(2G-glucosylrutinoside); 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$NAME: Cyanidin 3-(2G-glucosylrutinoside)
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C33H41O20+
CH$EXACT_MASS: 757.671
CH$SMILES: CC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1
CH$LINK: INCHIKEY
MSUVUDCULKNUJL-UHFFFAOYSA-O
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.745867
AC$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$FOCUSED_ION: PRECURSOR_M/Z 755.20346861576
PK$SPLASH: splash10-001i-0090000000-c64ef6bce6d00190aabe
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
75.72031 7.0 7
104.02817 9.0 9
109.02796 6.0 6
129.03491 6.0 6
136.01773 6.0 6
146.03659 6.0 6
147.00865 7.0 7
148.01826 10.0 10
157.02232 7.0 7
158.03928 7.0 7
179.04274 6.0 6
187.03876 7.0 7
188.04582 7.0 7
189.02301 15.0 15
200.01254 10.0 10
211.03554 7.0 7
211.05034 14.0 14
212.04097 7.0 7
212.28758 10.0 10
214.03275 12.0 12
214.98985 6.0 6
216.03419 8.0 8
219.99667 8.0 8
227.02571 7.0 7
228.03313 8.0 8
229.0011 7.0 7
229.0246 10.0 10
229.03389 6.0 6
230.02858 6.0 6
239.03593 6.0 6
240.01566 8.0 8
240.04503 26.0 26
241.05548 7.0 7
242.01639 7.0 7
243.03435 9.0 9
255.01796 27.0 27
255.03003 32.0 32
255.04076 8.0 8
256.0307 14.0 14
256.04419 7.0 7
257.04132 6.0 6
267.04755 6.0 6
272.06931 6.0 6
278.1405 6.0 6
283.02927 118.0 118
284.03149 1000.0 999
284.08304 6.0 6
284.80579 8.0 8
285.03806 151.0 151
285.05399 15.0 15
286.03741 21.0 21
293.05325 6.0 6
296.03329 7.0 7
297.0289 6.0 6
309.03458 19.0 19
309.05084 7.0 7
310.04599 7.0 7
311.03568 5.0 5
311.04556 11.0 11
311.06744 20.0 20
312.05963 13.0 13
325.02319 7.0 7
337.05801 8.0 8
351.05127 6.0 6
352.05682 6.0 6
355.04279 6.0 6
477.9086 6.0 6
//