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MassBank Record: MSBNK-RIKEN-PR310739

S4:17(P3:15/F1:2); LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR310739
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 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 8.56
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 654.3362

PK$SPLASH: splash10-0a4i-0101902000-cd9bf5213b2104fb4d62
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  71.08891 19.0 111
  99.07793 23.0 134
  109.02768 16.0 93
  139.04189 37.0 216
  169.05 17.0 99
  239.08531 25.0 146
  355.17804 16.0 93
  359.09521 29.0 169
  359.14938 20.0 117
  359.1615 16.0 93
  457.23199 158.0 923
  457.25378 171.0 999
  458.26575 36.0 210
  458.27869 17.0 99
  556.85742 19.0 111
  618.03491 16.0 93
  654.29626 34.0 199
  654.32605 16.0 93
  654.35181 20.0 117
//

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