ACCESSION: MSBNK-RIKEN-PR310742
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 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 9.97
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 696.3799

PK$SPLASH: splash10-052b-2630209000-0a39d8fa97b946bb0704
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  99.07817 31.0 484
  109.02412 34.0 531
  109.03881 29.0 453
  145.04623 16.0 250
  151.10867 18.0 281
  268.13074 20.0 312
  285.13242 20.0 312
  293.0155 18.0 281
  463.14075 24.0 375
  499.31866 18.0 281
  603.59241 27.0 421
  615.32587 22.0 343
  696.39136 64.0 999
  696.46643 19.0 297
//