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MassBank Record: PR309009

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: PR309009
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 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 9.01
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 695.3124

PK$SPLASH: splash10-0002-0100119000-48dd1785fbe3b47b7b9f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  101.05923 20.0 30
  115.07251 20.0 30
  143.0294 18.0 27
  161.09016 16.0 24
  162.04866 16.0 24
  167.03026 16.0 24
  203.052 18.0 27
  207.04637 34.0 50
  383.11371 17.0 25
  421.15286 17.0 25
  453.1618 32.0 47
  453.17935 21.0 31
  467.18344 17.0 25
  481.17148 23.0 34
  481.20209 46.0 68
  551.20459 32.0 47
  551.2439 20.0 30
  565.25488 56.0 83
  576.50494 18.0 27
  649.32758 26.0 38
  650.29962 17.0 25
  695.31659 676.0 999
//

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