MassBank Record: MSBNK-RIKEN-PR303717
ACCESSION: MSBNK-RIKEN-PR303717
RECORD_TITLE: Delphinidin 3-galactoside; 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$NAME: Delphinidin 3-galactoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C21H21O12+
CH$EXACT_MASS: 465.387
CH$SMILES: OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1
CH$LINK: INCHIKEY
XENHPQQLDPAYIJ-UHFFFAOYSA-O
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.6148
AC$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$FOCUSED_ION: PRECURSOR_M/Z 465.102204
PK$SPLASH: splash10-0udi-0879000000-7cc8e61f6887fbbab84b
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
69.03196 6.0 6
79.01749 19.0 19
82.07831 7.0 7
83.04782 8.0 8
92.05253 9.0 9
94.03704 6.0 6
95.04084 7.0 7
95.05174 9.0 9
103.05814 16.0 16
109.02711 12.0 12
111.00394 7.0 7
111.00966 6.0 6
115.05458 9.0 9
117.06486 11.0 11
117.07598 7.0 7
121.03001 7.0 7
125.0179 18.0 18
127.04964 24.0 24
127.76224 7.0 7
128.0636 14.0 14
129.0701 7.0 7
130.03648 18.0 18
131.04184 6.0 6
131.05064 6.0 6
134.6006 6.0 6
135.04424 19.0 19
136.16544 6.0 6
137.01814 14.0 14
139.0421 17.0 17
143.67818 11.0 11
145.06995 15.0 15
145.07399 6.0 6
147.05017 13.0 13
147.06743 8.0 8
149.01672 8.0 8
149.02516 41.0 41
150.02707 23.0 23
150.03479 32.0 32
150.0453 6.0 6
151.03699 16.0 16
151.04463 8.0 8
152.99466 11.0 11
153.01782 128.0 128
153.03023 6.0 6
154.01453 8.0 8
154.02182 9.0 9
155.02881 7.0 7
155.04416 14.0 14
155.05246 18.0 18
156.05423 6.0 6
157.05342 6.0 6
159.04211 12.0 12
159.05215 6.0 6
161.0451 10.0 10
161.05939 25.0 25
163.03252 6.0 6
164.01018 8.0 8
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165.01918 38.0 38
167.04587 9.0 9
171.02998 6.0 6
171.04326 21.0 21
171.47516 8.0 8
173.01254 13.0 13
173.02515 38.0 38
173.05954 47.0 47
174.02992 16.0 16
175.01793 8.0 8
175.04204 8.0 8
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177.04651 8.0 8
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178.51833 6.0 6
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179.03101 29.0 29
180.03973 7.0 7
181.03725 15.0 15
183.03918 20.0 20
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187.0372 14.0 14
191.03177 20.0 20
191.07237 12.0 12
193.04062 6.0 6
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200.047 20.0 20
201.02902 9.0 9
201.04959 50.0 50
201.05925 38.0 38
201.0714 18.0 18
204.03726 6.0 6
205.04335 7.0 7
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213.05504 7.0 7
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215.03438 22.0 22
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216.03186 15.0 15
217.04141 8.0 8
217.05208 7.0 7
219.06181 14.0 14
220.06891 7.0 7
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229.0486 372.0 372
230.04213 9.0 9
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244.02983 8.0 8
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247.06543 15.0 15
248.07542 7.0 7
256.0289 12.0 12
256.04294 7.0 7
256.9808 6.0 6
257.02548 19.0 19
257.04706 166.0 166
257.39536 6.0 6
257.89828 7.0 7
257.98947 10.0 10
258.05389 24.0 24
259.03833 6.0 6
261.03809 6.0 6
270.20746 7.0 7
274.04636 8.0 8
284.03824 6.0 6
285.04608 10.0 10
286.08112 7.0 7
303.05106 1000.0 999
303.45935 6.0 6
304.01898 9.0 9
304.05765 172.0 172
304.09503 6.0 6
304.23648 6.0 6
305.05859 16.0 16
305.06619 6.0 6
306.05954 14.0 14
309.0527 6.0 6
//