ACCESSION: MSBNK-RIKEN-PR309008
RECORD_TITLE: S4:17(P3:15/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$NAME: S4:17(P3:15/F1:2)
CH$COMPOUND_CLASS: Saccharolipids
CH$FORMULA: C₂₉H₄₈O₁₅
CH$EXACT_MASS: 636.688
CH$SMILES: CCCCC(=O)OC1C(CO)OC(OC2(CO)OC(CO)C(OC(C)=O)C2O)C(OC(=O)CCCC)C1OC(=O)CCCC
CH$IUPAC: InChI=1S/C29H48O15/c1-5-8-11-20(34)40-23-18(14-30)39-28(44-29(16-32)27(37)24(38-17(4)33)19(15-31)43-29)26(42-22(36)13-10-7-3)25(23)41-21(35)12-9-6-2/h18-19,23-28,30-32,37H,5-16H2,1-4H3
CH$LINK: INCHIKEY AKPIJPQIDBGCGR-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 8.57
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 681.2971

PK$SPLASH: splash10-001i-0110119000-f1e37ca211adf0418681
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  71.01262 16.0 37
  115.07406 21.0 49
  135.02904 16.0 37
  161.04121 46.0 107
  207.04274 55.0 128
  255.09438 16.0 37
  365.1077 17.0 40
  379.18289 16.0 37
  453.16318 24.0 56
  467.18387 33.0 77
  477.20432 18.0 42
  514.45276 22.0 51
  537.20911 16.0 37
  551.23431 44.0 103
  551.24506 18.0 42
  635.29626 16.0 37
  636.31384 19.0 44
  637.29602 22.0 51
  681.30011 428.0 999
//