MassBank Record: MSBNK-RIKEN-PR309138
ACCESSION: MSBNK-RIKEN-PR309138
RECORD_TITLE: MalonylHexsose + Hexsose-deoxyHexose + C20H32; 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: Annotation level-3
CH$NAME: MalonylHexsose + Hexsose-deoxyHexose + C20H32
CH$COMPOUND_CLASS: Nicotianosides
CH$FORMULA: C41H66O19
CH$EXACT_MASS: 862.96
CH$SMILES: O=C(O)CC(=O)OCC3OC(OCC(=CCCC(=CCCC(=CCCC(OC2OC(CO)C(OC1OC(C)C(O)C(O)C1(O))C(O)C2(O))(C=C)C)C)C)C)C(O)C(O)C3(O)
CH$IUPAC: InChI=1S/C41H66O19/c1-7-41(6,60-40-36(53)33(50)37(25(18-42)57-40)59-39-35(52)31(48)29(46)24(5)56-39)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-55-38-34(51)32(49)30(47)26(58-38)20-54-28(45)17-27(43)44/h7,11,14-15,24-26,29-40,42,46-53H,1,8-10,12-13,16-20H2,2-6H3,(H,43,44)
CH$LINK: INCHIKEY
KRFDPNKVOGWOGC-UHFFFAOYSA-N
AC$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 +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$CHROMATOGRAPHY: RETENTION_TIME 6.61
AC$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$FOCUSED_ION: PRECURSOR_M/Z 861.4139
PK$SPLASH: splash10-02t9-0000001190-589b8689d0c1ff1ef682
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
89.02025 18.0 35
113.02155 20.0 39
145.05063 21.0 41
146.31651 20.0 39
161.0345 22.0 43
315.15665 22.0 43
371.2392 16.0 31
509.31277 16.0 31
611.32703 19.0 37
611.36121 42.0 82
612.33881 18.0 35
629.33667 37.0 72
629.39514 20.0 39
674.06073 17.0 33
698.36212 16.0 31
757.4057 55.0 108
757.44281 22.0 43
758.42108 16.0 31
775.40094 129.0 252
776.42908 48.0 94
817.42303 408.0 798
817.44397 105.0 205
818.41278 123.0 240
818.44031 212.0 414
819.42029 34.0 66
820.42981 25.0 49
861.40936 511.0 999
//