ACCESSION: MSBNK-RIKEN-PR309146
RECORD_TITLE: MGMG 2:0; 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$NAME: MGMG 2:0
CH$COMPOUND_CLASS: Lipids
CH$FORMULA: C₁₁H₂₀O₉
CH$EXACT_MASS: 296.272
CH$SMILES: O=C(OCC(O)COC1OC(CO)C(O)C(O)C1(O))C
CH$IUPAC: InChI=1S/C11H20O9/c1-5(13)18-3-6(14)4-19-11-10(17)9(16)8(15)7(2-12)20-11/h6-12,14-17H,2-4H2,1H3
CH$LINK: INCHIKEY SMBXNCWYGRMWEJ-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 1.91
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 341.1079

PK$SPLASH: splash10-0002-0190000000-39ac3966b78acccdaf5f
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  101.01863 21.0 23
  101.02721 42.0 46
  107.05113 41.0 44
  113.0226 16.0 17
  131.034 18.0 20
  133.05226 18.0 20
  143.03207 27.0 29
  159.01372 19.0 21
  161.04552 40.0 43
  167.89853 16.0 17
  209.93771 18.0 20
  211.14232 17.0 18
  232.05441 16.0 17
  235.07959 321.0 348
  236.07803 16.0 17
  253.08958 74.0 80
  269.33279 16.0 17
  295.10391 921.0 999
  296.10208 142.0 154
  296.11423 55.0 60
  297.09488 16.0 17
  297.1123 47.0 51
  341.08905 37.0 40
//