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MassBank Record: MSBNK-RIKEN-PR309010

S4:19(P3:17/F1:2); LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR309010
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 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 9.49
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 709.3264

PK$SPLASH: splash10-0a4i-0111110900-a9249b5d6d81469f6ec0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.40382 36.0 50
  71.01428 23.0 32
  89.0202 18.0 25
  115.0723 17.0 24
  143.03113 20.0 28
  153.0627 17.0 24
  157.08745 21.0 29
  161.03415 32.0 44
  161.04605 23.0 32
  207.04518 22.0 31
  207.0564 19.0 26
  263.12009 21.0 29
  277.13113 21.0 29
  323.10437 34.0 47
  329.35611 18.0 25
  383.134 42.0 58
  384.10623 20.0 28
  390.1499 17.0 24
  467.17386 19.0 26
  467.20624 18.0 25
  481.17099 16.0 22
  481.1947 39.0 54
  482.19601 16.0 22
  501.27744 17.0 24
  547.27643 18.0 25
  565.22638 28.0 39
  565.25555 27.0 37
  566.2771 25.0 35
  664.31146 18.0 25
  699.30933 24.0 33
  709.32593 720.0 999
//

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