MassBank Record: MSBNK-RIKEN-PR303740
ACCESSION: MSBNK-RIKEN-PR303740
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-0798000000-9d00d8b1623e7a4377f0
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
56.01943 7.0 7
68.99544 6.0 6
69.00377 12.0 12
96.05091 7.0 7
97.02547 6.0 6
107.0114 6.0 6
107.01888 7.0 7
107.04799 9.0 9
108.01287 6.0 6
109.02983 6.0 6
111.00537 7.0 7
117.06765 6.0 6
117.69747 6.0 6
121.02218 7.0 7
122.03038 9.0 9
123.00609 6.0 6
123.04485 6.0 6
125.02611 13.0 13
125.02976 6.0 6
126.02599 7.0 7
127.04225 6.0 6
127.05492 14.0 14
129.06723 18.0 18
131.04713 8.0 8
133.02931 13.0 13
134.06134 7.0 7
135.03949 22.0 22
135.04539 7.0 7
139.03967 8.0 8
145.06516 17.0 17
145.07402 6.0 6
146.07027 9.0 9
147.04312 7.0 7
149.01357 10.0 10
149.01996 11.0 11
149.03148 10.0 10
149.06154 16.0 16
150.01457 8.0 8
150.03139 61.0 61
150.97742 8.0 8
152.938 6.0 6
153.00323 6.0 6
153.01768 104.0 104
153.03052 14.0 14
154.02852 7.0 7
154.74072 9.0 9
155.05002 8.0 8
155.05772 6.0 6
155.29193 11.0 11
156.05125 6.0 6
158.06682 6.0 6
158.07434 8.0 8
159.04443 19.0 19
161.02303 6.0 6
161.05943 7.0 7
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164.0498 12.0 12
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165.01906 35.0 35
172.05769 10.0 10
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173.0592 50.0 50
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184.0481 9.0 9
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200.04666 7.0 7
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213.04259 17.0 17
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256.02612 8.0 8
256.04248 16.0 16
257.04404 238.0 238
258.03705 18.0 18
258.05057 52.0 52
258.06351 16.0 16
258.29666 8.0 8
258.76721 6.0 6
259.03305 6.0 6
259.04688 14.0 14
259.06506 9.0 9
260.09531 6.0 6
260.75104 7.0 7
274.04721 15.0 15
283.14447 7.0 7
285.50116 7.0 7
288.63937 9.0 9
301.91895 6.0 6
302.85999 8.0 8
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303.01852 7.0 7
303.05078 1000.0 999
303.09259 8.0 8
303.11844 6.0 6
304.04611 74.0 74
304.06201 109.0 109
305.04544 6.0 6
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312.79605 6.0 6
//