MassBank Record: MSBNK-RIKEN-PR304372
ACCESSION: MSBNK-RIKEN-PR304372
RECORD_TITLE: Ginsenoside F1; 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$NAME: Ginsenoside F1
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C36H62O9
CH$EXACT_MASS: 638.883
CH$SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C
CH$IUPAC: InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1
CH$LINK: INCHIKEY
XNGXWSFSJIQMNC-FIYORUNESA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.58855
AC$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$FOCUSED_ION: PRECURSOR_M/Z 639.44666
PK$SPLASH: splash10-0079-0940200000-b6f799e275883f70817d
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
105.07841 267.0 267
109.09927 900.0 899
109.10608 267.0 267
123.1032 417.0 417
127.11264 300.0 300
135.11719 300.0 300
135.1245 350.0 350
136.12239 283.0 283
145.09683 267.0 267
147.11609 950.0 949
151.10951 550.0 549
161.12956 267.0 267
162.13403 467.0 467
171.12209 367.0 367
173.13104 300.0 300
173.14378 267.0 267
179.14755 300.0 300
187.13567 583.0 582
187.15343 617.0 616
188.15771 350.0 350
189.15511 1000.0 999
189.16376 350.0 350
201.12292 283.0 283
201.16342 283.0 283
203.19432 267.0 267
207.18079 283.0 283
215.16637 333.0 333
217.21678 283.0 283
229.18465 267.0 267
231.21359 400.0 400
238.1523 333.0 333
245.22658 300.0 300
259.20667 333.0 333
271.21863 417.0 417
271.25525 633.0 632
275.2283 333.0 333
287.24423 300.0 300
347.26291 267.0 267
397.34558 400.0 400
400.32285 267.0 267
405.35193 333.0 333
405.36612 267.0 267
406.32236 267.0 267
423.35376 550.0 549
423.38498 283.0 283
424.35324 650.0 649
441.38287 267.0 267
//