ACCESSION: MSBNK-RIKEN-PR310738
RECORD_TITLE: S4:16(P3:14/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$NAME: S4:16(P3:14/F1:2)
CH$COMPOUND_CLASS: Saccharolipids
CH$FORMULA: C₂₈H₄₆O₁₅
CH$EXACT_MASS: 622.661
CH$SMILES: CCCCC(=O)OC1C(CO)OC(OC2(CO)OC(CO)C(OC(C)=O)C2O)C(OC(=O)CCC)C1OC(=O)CCCC
CH$IUPAC: InChI=1S/C28H46O15/c1-5-8-11-20(34)39-22-17(13-29)38-27(25(41-19(33)10-7-3)24(22)40-21(35)12-9-6-2)43-28(15-31)26(36)23(37-16(4)32)18(14-30)42-28/h17-18,22-27,29-31,36H,5-15H2,1-4H3
CH$LINK: INCHIKEY TVWKJMQVETZQNH-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 8.04
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_M/Z 640.3207

PK$SPLASH: splash10-00kf-0920500000-46d2e5422483e610cf4f
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  109.03019 21.0 192
  139.03856 34.0 312
  145.05865 31.0 284
  169.04433 109.0 999
  229.15294 28.0 257
  289.0722 27.0 247
  332.13895 16.0 147
  443.22592 53.0 486
  444.22955 63.0 577
  640.29919 17.0 156
//