MassBank Record: MSBNK-RIKEN-PR303086
ACCESSION: MSBNK-RIKEN-PR303086
RECORD_TITLE: Delphinidin; 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$NAME: Delphinidin
CH$COMPOUND_CLASS: 7-hydroxyflavonoids
CH$FORMULA: C15H11O7+
CH$EXACT_MASS: 303.246
CH$SMILES: OC1=CC2=[O+]C(=C(O)C=C2C(O)=C1)C1=CC(O)=C(O)C(O)=C1
CH$IUPAC: InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1
CH$LINK: INCHIKEY
JKHRCGUTYDNCLE-UHFFFAOYSA-O
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.374817
AC$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$FOCUSED_ION: PRECURSOR_M/Z 303.0493805
PK$SPLASH: splash10-0a4i-2900000000-b6eb956ef1744c2b78d2
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
68.99299 164.0 164
71.01331 151.0 151
81.04189 438.0 438
89.03611 253.0 253
90.03786 288.0 288
91.02865 178.0 178
93.03426 322.0 322
96.02333 137.0 137
103.04984 164.0 164
105.03297 267.0 267
107.01724 151.0 151
107.04659 226.0 226
109.02791 295.0 295
110.02917 123.0 123
115.04883 295.0 295
115.05496 171.0 171
117.02851 144.0 144
117.0358 137.0 137
118.04079 151.0 151
121.02531 404.0 404
121.03117 486.0 486
122.02674 116.0 116
122.03326 171.0 171
123.04619 226.0 226
126.04884 116.0 116
127.04845 185.0 185
128.05635 171.0 171
131.05502 205.0 205
137.02248 171.0 171
138.01367 158.0 158
139.5556 192.0 192
144.05653 164.0 164
145.07343 253.0 253
146.06746 151.0 151
153.00952 205.0 205
153.01756 315.0 315
155.01204 322.0 322
155.0437 637.0 636
155.05348 1000.0 999
159.03601 178.0 178
173.06285 253.0 253
179.01828 205.0 205
203.02844 432.0 432
240.02165 185.0 185
245.02922 123.0 123
//