ACCESSION: MSBNK-RIKEN-PR309007
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 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 8.06
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 667.2825

PK$SPLASH: splash10-014i-0110009000-68698f7c48ff10c70e81
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  83.01726 22.0 91
  101.05809 27.0 111
  147.06932 21.0 87
  207.04936 41.0 169
  305.09457 18.0 74
  454.17099 16.0 66
  467.17111 17.0 70
  551.25281 18.0 74
  666.4469 17.0 70
  666.48395 16.0 66
  667.28564 242.0 999
  667.34088 16.0 66
  667.46796 16.0 66
//