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MassBank Record: PR310740

S4:18(P3:16/F1:2); LC-ESI-QTOF; MS2

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

ACCESSION: PR310740
RECORD_TITLE: S4:18(P3:16/F1:2); LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: S4:18(P3:16/F1:2)
CH$COMPOUND_CLASS: Saccharolipids
CH$FORMULA: C30H50O15
CH$EXACT_MASS: 650.715
CH$SMILES: CCCCCC(=O)OC1C(OC2(CO)OC(CO)C(OC(C)=O)C2O)OC(CO)C(OC(=O)CCCC)C1OC(=O)CCCC
CH$IUPAC: InChI=1S/C30H50O15/c1-5-8-11-14-23(37)43-27-26(42-22(36)13-10-7-3)24(41-21(35)12-9-6-2)19(15-31)40-29(27)45-30(17-33)28(38)25(39-18(4)34)20(16-32)44-30/h19-20,24-29,31-33,38H,5-17H2,1-4H3
CH$LINK: INCHIKEY UPRCEYHEHWELCG-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 9.02
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 668.3471

PK$SPLASH: splash10-00di-0620902000-d5765aad6539c35096dc
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  108.92716 19.0 73
  109.0285 74.0 285
  109.05315 17.0 66
  110.03862 25.0 96
  127.04226 41.0 158
  142.17381 21.0 81
  145.04123 16.0 62
  145.05286 21.0 81
  169.0437 18.0 69
  169.06114 18.0 69
  173.17462 17.0 66
  211.09357 25.0 96
  253.10854 18.0 69
  268.12494 21.0 81
  268.13425 17.0 66
  269.10986 19.0 73
  269.12381 20.0 77
  383.20245 20.0 77
  471.25854 259.0 999
  472.25818 74.0 285
  472.27893 22.0 85
  473.25473 66.0 255
  668.34882 74.0 285
  668.38458 37.0 143
//

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