MassBank Record: MSBNK-RIKEN-PR305358
ACCESSION: MSBNK-RIKEN-PR305358
RECORD_TITLE: Ginsenoside Rf; 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$NAME: Ginsenoside Rf
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C42H72O14
CH$EXACT_MASS: 801.024
CH$SMILES: CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3
CH$LINK: INCHIKEY
UZIOUZHBUYLDHW-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.936983
AC$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$FOCUSED_ION: PRECURSOR_M/Z 799.48493054783
PK$SPLASH: splash10-0w4l-2903400000-68ef9fe15c50041caacb
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
59.01102 165.0 165
73.02786 165.0 165
85.03077 82.0 82
89.02007 226.0 226
101.01676 169.0 169
101.02232 700.0 699
102.02732 189.0 189
103.02352 91.0 91
111.00669 82.0 82
113.02272 613.0 612
119.03253 160.0 160
119.03621 259.0 259
125.02 74.0 74
125.02728 82.0 82
127.00759 107.0 107
131.03452 82.0 82
143.03902 91.0 91
159.0287 78.0 78
161.04721 82.0 82
329.25562 74.0 74
350.27008 74.0 74
373.28036 107.0 107
391.27548 436.0 436
391.29303 337.0 337
391.314 82.0 82
457.37457 78.0 78
475.34317 74.0 74
475.38455 1000.0 999
476.36954 78.0 78
476.40402 74.0 74
477.38187 74.0 74
554.33014 74.0 74
561.14209 82.0 82
637.42786 173.0 173
637.44971 91.0 91
//