MassBank Record: MSBNK-RIKEN-PR306355
ACCESSION: MSBNK-RIKEN-PR306355
RECORD_TITLE: Pelargonidin-3-O-glucoside; 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$NAME: Pelargonidin-3-O-glucoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C21H21O10+
CH$EXACT_MASS: 433.389
CH$SMILES: OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1
CH$LINK: INCHIKEY
ABVCUBUIXWJYSE-UHFFFAOYSA-O
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.114167
AC$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$FOCUSED_ION: PRECURSOR_M/Z 431.09782181576
PK$SPLASH: splash10-0002-0940000000-997853b70b25de84af1c
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
68.99804 117.0 117
69.00418 122.0 122
93.03472 87.0 87
107.01646 78.0 78
117.03061 109.0 109
119.01072 335.0 335
120.02166 152.0 152
121.02145 104.0 104
121.02831 239.0 239
130.03766 87.0 87
131.05267 104.0 104
143.04459 178.0 178
147.00519 1000.0 999
148.01404 448.0 448
153.03163 117.0 117
154.04292 187.0 187
155.04269 109.0 109
157.03297 96.0 96
157.06384 91.0 91
159.04265 183.0 183
167.03928 87.0 87
168.06137 109.0 109
169.0636 113.0 113
171.04436 96.0 96
171.05074 109.0 109
173.0479 78.0 78
173.06024 274.0 274
181.03163 143.0 143
182.03267 104.0 104
182.04204 109.0 109
183.03816 165.0 165
183.05101 113.0 113
186.05824 87.0 87
194.03378 117.0 117
195.04041 630.0 629
195.05534 139.0 139
196.05515 278.0 278
197.04776 87.0 87
199.01474 87.0 87
199.04312 91.0 91
209.05568 83.0 83
211.0392 674.0 673
212.0443 87.0 87
213.04982 78.0 78
215.07484 100.0 100
223.02008 109.0 109
223.03561 174.0 174
224.03729 91.0 91
224.04678 100.0 100
239.03621 717.0 716
240.04256 109.0 109
240.05751 196.0 196
241.04216 87.0 87
267.0296 348.0 348
268.02521 83.0 83
279.03452 91.0 91
//