ACCESSION: MSBNK-RIKEN-PR310741
RECORD_TITLE: S4:19(P3:17/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$NAME: S4:19(P3:17/F1:2)
CH$COMPOUND_CLASS: Saccharolipids
CH$FORMULA: C₃₁H₅₂O₁₅
CH$EXACT_MASS: 664.742
CH$SMILES: CCCCCC(=O)OC1C(OC2(CO)OC(CO)C(OC(C)=O)C2O)OC(CO)C(OC(=O)CCCC)C1OC(=O)CCCCC
CH$IUPAC: InChI=1S/C31H52O15/c1-5-8-11-14-23(37)43-27-25(42-22(36)13-10-7-3)20(16-32)41-30(28(27)44-24(38)15-12-9-6-2)46-31(18-34)29(39)26(40-19(4)35)21(17-33)45-31/h20-21,25-30,32-34,39H,5-18H2,1-4H3
CH$LINK: INCHIKEY NNYRMMBHXZJRGM-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 9.49
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 682.3721

PK$SPLASH: splash10-000i-1121903000-af13e1a1073ce8978849
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  99.07793 37.0 132
  99.08238 34.0 122
  109.03183 20.0 72
  127.03806 17.0 61
  169.04704 16.0 57
  169.05922 22.0 79
  211.1006 17.0 61
  243.16014 20.0 72
  253.10487 23.0 82
  267.1138 18.0 64
  285.11621 21.0 75
  285.1532 17.0 61
  343.67551 19.0 68
  369.18454 17.0 61
  388.19183 20.0 72
  485.22723 17.0 61
  485.27594 279.0 999
  485.39871 19.0 68
  486.28128 18.0 64
  487.2803 16.0 57
  647.29321 19.0 68
  682.31366 17.0 61
  682.36218 69.0 247
  682.38135 47.0 168
//