ACCESSION: MSBNK-RIKEN-PR309011
RECORD_TITLE: S4:20(P3:18/F1:2); 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$NAME: S4:20(P3:18/F1:2)
CH$COMPOUND_CLASS: Saccharolipids
CH$FORMULA: C₃₂H₅₄O₁₅
CH$EXACT_MASS: 678.769
CH$SMILES: CCCCCC(=O)OC1C(CO)OC(OC2(CO)OC(CO)C(OC(C)=O)C2O)C(OC(=O)CCCCC)C1OC(=O)CCCCC
CH$IUPAC: InChI=1S/C32H54O15/c1-5-8-11-14-23(37)43-26-21(17-33)42-31(47-32(19-35)30(40)27(41-20(4)36)22(18-34)46-32)29(45-25(39)16-13-10-7-3)28(26)44-24(38)15-12-9-6-2/h21-22,26-31,33-35,40H,5-19H2,1-4H3
CH$LINK: INCHIKEY ULBIMFHIPUGBOI-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 9.98
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 723.3464

PK$SPLASH: splash10-00di-0002020900-693301332e8d3a994078
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  115.07227 19.0 68
  305.08896 16.0 57
  366.08966 20.0 72
  383.11935 33.0 119
  481.18866 16.0 57
  579.2746 69.0 248
  581.27142 17.0 61
  677.3667 16.0 57
  723.34485 278.0 999
//