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
//