MassBank Record: MSBNK-RIKEN-PR306327
ACCESSION: MSBNK-RIKEN-PR306327
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: splash10-01ot-0940000000-b1f90afb3629617dd0b7
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
93.03184 108.0 108
116.02232 103.0 103
119.01359 119.0 119
119.04674 276.0 276
120.01595 389.0 389
120.024 135.0 135
121.0239 151.0 151
121.03577 97.0 97
143.03937 97.0 97
147.00758 114.0 114
148.01196 178.0 178
148.01823 124.0 124
155.04013 108.0 108
157.06674 286.0 286
158.03841 151.0 151
167.04694 686.0 685
168.0519 114.0 114
169.06145 416.0 416
171.03745 189.0 189
172.04468 173.0 173
172.05316 114.0 114
179.04346 141.0 141
180.05598 124.0 124
181.03578 178.0 178
182.04372 195.0 195
183.04227 314.0 314
184.05058 151.0 151
187.07501 108.0 108
195.04297 1000.0 999
196.0499 730.0 729
197.06226 157.0 157
198.06252 103.0 103
199.03781 541.0 540
200.0451 189.0 189
208.7597 103.0 103
210.03151 146.0 146
211.03333 389.0 389
211.03973 962.0 961
212.04027 238.0 238
212.05202 108.0 108
213.05518 119.0 119
223.03755 232.0 232
224.03745 114.0 114
224.04562 86.0 86
239.02176 92.0 92
239.03394 541.0 540
239.04877 114.0 114
240.03481 151.0 151
240.04346 454.0 454
252.04521 157.0 157
//