MassBank Record: MSBNK-RIKEN-PR303513
ACCESSION: MSBNK-RIKEN-PR303513
RECORD_TITLE: Geniposide; 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$NAME: Geniposide
CH$COMPOUND_CLASS: Iridoid O-glycosides
CH$FORMULA: C17H24O10
CH$EXACT_MASS: 388.369
CH$SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)[C@H]2[C@@H]1CC=C2CO
CH$IUPAC: InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10?,11-,12-,13-,14?,16+,17+/m1/s1
CH$LINK: INCHIKEY
IBFYXTRXDNAPMM-VWSFEJNESA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.420583
AC$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+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 389.1442234
PK$SPLASH: splash10-0002-0900000000-a6df0df8f76333218974
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
73.02996 45.0 45
85.02725 122.0 122
91.05447 80.0 80
103.0591 56.0 56
109.02779 53.0 53
121.0442 61.0 61
121.05566 53.0 53
121.06443 127.0 127
131.05188 95.0 95
133.56514 48.0 48
149.05945 1000.0 999
149.06544 329.0 329
150.0661 58.0 58
151.06033 50.0 50
158.03987 48.0 48
160.04364 48.0 48
177.05699 573.0 572
191.0688 170.0 170
192.0703 45.0 45
209.0811 45.0 45
//