MassBank Record: MSBNK-RIKEN-PR306301
ACCESSION: MSBNK-RIKEN-PR306301
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: splash10-0002-0920000000-eb9b1598b7ffc62c098e
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
64.56844 143.0 143
92.0228 244.0 244
93.02889 84.0 84
107.01185 134.0 134
119.01131 580.0 579
119.01767 252.0 252
120.01365 88.0 88
120.02029 147.0 147
130.04427 84.0 84
132.01604 181.0 181
141.0327 109.0 109
142.04155 105.0 105
143.04195 164.0 164
143.05095 181.0 181
144.05043 109.0 109
147.00804 223.0 223
148.00621 168.0 168
148.01637 861.0 860
149.01613 76.0 76
149.02682 80.0 80
154.0414 168.0 168
158.03252 235.0 235
167.03706 130.0 130
167.04883 664.0 663
171.04213 239.0 239
174.05803 80.0 80
180.05513 277.0 277
183.03822 181.0 181
183.0463 277.0 277
184.05341 113.0 113
185.05217 80.0 80
195.0442 1000.0 999
196.04555 130.0 130
196.05179 357.0 357
197.017 88.0 88
199.02963 130.0 130
199.03848 294.0 294
200.0387 88.0 88
200.04558 105.0 105
206.72954 76.0 76
211.03737 588.0 587
212.03726 126.0 126
212.0464 235.0 235
213.05014 113.0 113
223.16777 147.0 147
225.04408 151.0 151
238.02403 84.0 84
239.03534 492.0 492
240.04216 181.0 181
268.02737 84.0 84
//