ACCESSION: MSBNK-RIKEN-PR310693
RECORD_TITLE: Trisaccharides (Hex-Hex-AcetylHexA); 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$NAME: Trisaccharides (Hex-Hex-AcetylHexA)
CH$COMPOUND_CLASS: Sugars
CH$FORMULA: C₂₀H₃₂O₁₈
CH$EXACT_MASS: 560.458
CH$SMILES: O=C(O)C3OC(OC1C(O)C(O)OC(CO)C1(O))C(O)C(OC2OC(CO)C(O)C(O)C2(O))C3(OC(=O)C)
CH$IUPAC: InChI=1S/C20H32O18/c1-4(23)33-15-14(37-19-10(27)9(26)7(24)5(2-21)35-19)12(29)20(38-16(15)17(30)31)36-13-8(25)6(3-22)34-18(32)11(13)28/h5-16,18-22,24-29,32H,2-3H2,1H3,(H,30,31)
CH$LINK: INCHIKEY ICLQXMKQSCTZSF-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 POSITIVE
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 5.48
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 561.1601

PK$SPLASH: splash10-03di-0243390000-c1973837e6cc72823467
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  97.02696 52.0 154
  149.03935 23.0 68
  149.04959 54.0 160
  162.04797 17.0 50
  162.05647 18.0 53
  162.07599 21.0 62
  174.0573 21.0 62
  183.05237 20.0 59
  188.03395 18.0 53
  201.0482 20.0 59
  208.05783 20.0 59
  208.06758 40.0 118
  209.25896 34.0 100
  221.05919 17.0 50
  238.07195 51.0 151
  238.08759 20.0 59
  246.04645 27.0 80
  256.08798 23.0 68
  270.0444 17.0 50
  275.10199 16.0 47
  277.69611 33.0 98
  314.08817 16.0 47
  327.06903 19.0 56
  344.01376 36.0 106
  354.1152 17.0 50
  369.09988 20.0 59
  369.11224 46.0 136
  374.01086 16.0 47
  377.11798 20.0 59
  396.09705 18.0 53
  399.12134 16.0 47
  399.24042 17.0 50
  400.13998 114.0 337
  401.13535 17.0 50
  411.12277 30.0 89
  417.13904 33.0 98
  465.10956 16.0 47
  477.11081 21.0 62
  477.13022 36.0 106
  478.12125 16.0 47
  507.12296 20.0 59
  520.15814 23.0 68
  525.1402 20.0 59
  543.15295 37.0 109
  561.08051 37.0 109
  561.15387 338.0 999
  561.18085 162.0 479
//