ACCESSION: MSBNK-RIKEN-PR308963
RECORD_TITLE: Tetrasaccharides (Hex-Hex-Hex-Hex); 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-2

CH$NAME: Tetrasaccharides (Hex-Hex-Hex-Hex)
CH$COMPOUND_CLASS: Sugars
CH$FORMULA: C₂₄H₄₂O₂₁
CH$EXACT_MASS: 666.579
CH$SMILES: OCC4OC(OCC3OC(OCC2OC(OC1(OC(CO)C(O)C1(O))(CO))C(O)C(O)C2(O))C(O)C(O)C3(O))C(O)C(O)C4(O)
CH$IUPAC: InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2
CH$LINK: INCHIKEY UQZIYBXSHAGNOE-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 1.69
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 711.217

PK$SPLASH: splash10-014i-0200009100-d0727799c1b4a8738a25
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  101.02165 81.0 124
  119.03556 17.0 26
  179.05206 77.0 118
  180.07321 23.0 35
  181.05618 16.0 25
  182.06331 17.0 26
  256.27911 18.0 28
  383.10117 19.0 29
  383.1185 34.0 52
  458.5224 16.0 25
  485.14551 17.0 26
  552.18951 17.0 26
  665.21021 652.0 999
  665.24152 78.0 120
  666.19855 81.0 124
  666.22443 153.0 234
  667.19385 32.0 49
  667.22552 16.0 25
  711.19226 32.0 49
  711.22284 63.0 97
  711.24609 18.0 28
//