ACCESSION: MSBNK-RIKEN-PR309139
RECORD_TITLE: MalonylHexsose + MalonylHexsose-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$NAME: MalonylHexsose + MalonylHexsose-deoxyHexose + C20H32
CH$COMPOUND_CLASS: Nicotianosides
CH$FORMULA: C₄₄H₆₈O₂₂
CH$EXACT_MASS: 949.006
CH$SMILES: O=C(O)CC(=O)OCC3OC(OCC(=CCCC(=CCCC(=CCCC(OC2OC(COC(=O)CC(=O)O)C(OC1OC(C)C(O)C(O)C1(O))C(O)C2(O))(C=C)C)C)C)C)C(O)C(O)C3(O)
CH$IUPAC: InChI=1S/C44H68O22/c1-7-44(6,66-43-39(58)36(55)40(27(64-43)21-60-31(50)18-29(47)48)65-42-38(57)34(53)32(51)25(5)62-42)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)19-61-41-37(56)35(54)33(52)26(63-41)20-59-30(49)17-28(45)46/h7,11,14-15,25-27,32-43,51-58H,1,8-10,12-13,16-21H2,2-6H3,(H,45,46)(H,47,48)
CH$LINK: INCHIKEY ZKXDFLSRCGZCSL-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 6.72
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 947.4114

PK$SPLASH: splash10-0bta-0300003695-b409187750abeddfcf55
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  101.02295 18.0 41
  101.26349 16.0 37
  113.01833 25.0 57
  113.02459 37.0 85
  123.00743 16.0 37
  142.028 21.0 48
  146.05424 17.0 39
  151.04723 19.0 44
  161.04089 17.0 39
  163.06366 58.0 133
  167.04016 35.0 80
  290.0939 25.0 57
  307.10312 16.0 37
  441.30139 17.0 39
  449.30774 36.0 83
  493.14645 21.0 48
  515.31213 16.0 37
  521.62219 20.0 46
  539.96588 16.0 37
  593.30493 17.0 39
  611.33374 88.0 202
  612.34906 18.0 41
  613.33936 16.0 37
  613.35052 37.0 85
  616.61481 23.0 53
  629.34137 17.0 39
  629.367 19.0 44
  630.354 21.0 48
  630.38379 18.0 41
  671.34662 36.0 83
  739.3761 20.0 46
  757.37219 17.0 39
  757.40228 137.0 315
  757.48492 17.0 39
  758.3941 136.0 312
  759.4187 36.0 83
  775.38458 66.0 152
  775.42053 18.0 41
  799.39417 37.0 85
  799.42242 83.0 191
  800.40637 34.0 78
  800.42761 17.0 39
  802.40497 17.0 39
  816.4325 16.0 37
  817.45953 35.0 80
  818.40033 21.0 48
  819.43195 16.0 37
  854.38892 18.0 41
  859.43286 332.0 762
  860.43079 161.0 370
  861.41937 17.0 39
  861.44775 54.0 124
  862.44775 23.0 53
  862.48962 36.0 83
  886.40979 16.0 37
  903.43842 20.0 46
  905.44751 19.0 44
  947.4082 435.0 999
  947.47479 16.0 37
//